azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid

C77H78N24O11S4 — CID 167552721

IUPACazetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CO)C1.COC(=O)c1csc(N)c1.COC(=O)c1csc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)c1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)O)cs4)n3)n2)n1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OCC5CNC5)cs4)n3)n2)n1
InChIInChI=1S/C23H22N8O2S.C20H17N7O2S.C19H15N7O2S.C9H17NO3.C6H7NO2S/c1-14-3-2-4-17(27-14)21-25-7-5-18(29-21)28-19-6-8-26-23(30-19)31-20-9-16(13-34-20)22(32)33-12-15-10-24-11-15;1-12-4-3-5-14(23-12)18-21-8-6-15(25-18)24-16-7-9-22-20(26-16)27-17-10-13(11-30-17)19(28)29-2;1-11-3-2-4-13(22-11)17-20-7-5-14(24-17)23-15-6-8-21-19(25-15)26-16-9-12(10-29-16)18(27)28;1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-9-6(8)4-2-5(7)10-3-4/h2-9,13,15,24H,10-12H2,1H3,(H2,25,26,28,29,30,31);3-11H,1-2H3,(H2,21,22,24,25,26,27);2-10H,1H3,(H,27,28)(H2,20,21,23,24,25,26);7,11H,4-6H2,1-3H3;2-3H,7H2,1H3
InChIKeyCPRSEOPTCPXHMI-UHFFFAOYSA-N
MW1643.90 g/mol
LogP13.38
Rot. Bonds22

About azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid

azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid (PubChem CID 167552721) has the molecular formula C77H78N24O11S4 and a molecular weight of 1643.90 g/mol. Its IUPAC name is azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Nameazetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid
PubChem CID167552721
Molecular FormulaC77H78N24O11S4
Molecular Weight1643.90 g/mol
Exact Mass1642.52
IUPAC Nameazetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CO)C1.COC(=O)c1csc(N)c1.COC(=O)c1csc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)c1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)O)cs4)n3)n2)n1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OCC5CNC5)cs4)n3)n2)n1
InChIInChI=1S/C23H22N8O2S.C20H17N7O2S.C19H15N7O2S.C9H17NO3.C6H7NO2S/c1-14-3-2-4-17(27-14)21-25-7-5-18(29-21)28-19-6-8-26-23(30-19)31-20-9-16(13-34-20)22(32)33-12-15-10-24-11-15;1-12-4-3-5-14(23-12)18-21-8-6-15(25-18)24-16-7-9-22-20(26-16)27-17-10-13(11-30-17)19(28)29-2;1-11-3-2-4-13(22-11)17-20-7-5-14(24-17)23-15-6-8-21-19(25-15)26-16-9-12(10-29-16)18(27)28;1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-9-6(8)4-2-5(7)10-3-4/h2-9,13,15,24H,10-12H2,1H3,(H2,25,26,28,29,30,31);3-11H,1-2H3,(H2,21,22,24,25,26,27);2-10H,1H3,(H,27,28)(H2,20,21,23,24,25,26);7,11H,4-6H2,1-3H3;2-3H,7H2,1H3
InChIKeyCPRSEOPTCPXHMI-UHFFFAOYSA-N
XLogP13.38
TPSA469.55 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.90
LogP ≤ 513.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid with MolForge

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Related Compounds

4-amino-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid;5-bromo-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;5-bromo-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;methyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate;methyl 4-amino-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate;4-morpholin-4-yl-2-pyridin-2-yl-N-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 161320645
1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid
CID 162118460
Azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
CID 166035573
Piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
CID 166035788
Azetidin-3-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 167584033
2-N-(5-aminothiophen-3-yl)-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine;2-N-(5-isocyanatothiophen-3-yl)-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine;methyl carbonochloridate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophen-2-yl]piperidine-4-carboxamide
CID 167639447
tert-butyl piperazine-1-carboxylate;dioxomanganese;methyl 4-aminothiophene-2-carboxylate;methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate;4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carbaldehyde;[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophen-2-yl]methanol;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine
CID 167642146

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid?
The IUPAC name of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid (CID 167552721) is azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(CO)C1.COC(=O)c1csc(N)c1.COC(=O)c1csc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)c1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)O)cs4)n3)n2)n1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OCC5CNC5)cs4)n3)n2)n1.
What is the InChIKey of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid?
The InChIKey is CPRSEOPTCPXHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S.C20H17N7O2S.C19H15N7O2S.C9H17NO3.C6H7NO2S/c1-14-3-2-4-17(27-14)21-25-7-5-18(29-21)28-19-6-8-26-23(30-19)31-20-9-16(13-34-20)22(32)33-12-15-10-24-11-15;1-12-4-3-5-14(23-12)18-21-8-6-15(25-18)24-16-7-9-22-20(26-16)27-17-10-13(11-30-17)19(28)29-2;1-11-3-2-4-13(22-11)17-20-7-5-14(24-17)23-15-6-8-21-19(25-15)26-16-9-12(10-29-16)18(27)28;1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-9-6(8)4-2-5(7)10-3-4/h2-9,13,15,24H,10-12H2,1H3,(H2,25,26,28,29,30,31);3-11H,1-2H3,(H2,21,22,24,25,26,27);2-10H,1H3,(H,27,28)(H2,20,21,23,24,25,26);7,11H,4-6H2,1-3H3;2-3H,7H2,1H3.
What are the key properties of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid?
azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid has a molecular weight of 1643.90 g/mol, XLogP of 13.38, 22 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;methyl 5-aminothiophene-3-carboxylate;methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate;5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 167552721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).