tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine

C39H46N10O2S2 — CID 167620046

IUPACtert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
SMILESCc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C22H27N5O2S.C17H19N5S/c1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13/h7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);4-5,7-9,11H,2-3,6,10,18H2,1H3
InChIKeyMHRRLYVBQGWFJM-UHFFFAOYSA-N
MW751.00 g/mol
LogP7.14
Rot. Bonds13

About tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine

tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine (PubChem CID 167620046) has the molecular formula C39H46N10O2S2 and a molecular weight of 751.00 g/mol. Its IUPAC name is tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine.

Molecular Properties

Compound Nametert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
PubChem CID167620046
Molecular FormulaC39H46N10O2S2
Molecular Weight751.00 g/mol
Exact Mass750.32
IUPAC Nametert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
SMILESCc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C22H27N5O2S.C17H19N5S/c1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13/h7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);4-5,7-9,11H,2-3,6,10,18H2,1H3
InChIKeyMHRRLYVBQGWFJM-UHFFFAOYSA-N
XLogP7.14
TPSA167.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.00
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine with MolForge

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Related Compounds

tert-butyl N-[[2-[2-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-1,3-thiazol-5-yl]methyl]carbamate
CID 68232393
tert-butyl 4-[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 69577348
Tert-butyl 4-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 69580457
Tert-butyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 77688053
Tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-pyridin-2-ylpiperidine-1-carboxylate
CID 87689495
Tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 163239477
Tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 163239489
tert-butyl N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 168875211
Tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 170725942
Tert-butyl 4-[6-[[4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 176092923
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147167
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147378

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
The IUPAC name of tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine (CID 167620046) is tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine.
What is the SMILES notation for tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
The canonical SMILES for tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine is Cc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.
What is the InChIKey of tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
The InChIKey is MHRRLYVBQGWFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.C17H19N5S/c1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13/h7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);4-5,7-9,11H,2-3,6,10,18H2,1H3.
What are the key properties of tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine has a molecular weight of 751.00 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine is sourced from PubChem (CID 167620046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).