2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile

C36H34N12O3S2 — CID 163482127

IUPAC2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile
SMILESC1CCNC1.N#Cc1cncc(CNc2nc(C(=O)N3CCCC3)c3sccc3n2)c1.N#Cc1cncc(CNc2nc(C(=O)O)c3sccc3n2)c1
InChIInChI=1S/C18H16N6OS.C14H9N5O2S.C4H9N/c19-8-12-7-13(10-20-9-12)11-21-18-22-14-3-6-26-16(14)15(23-18)17(25)24-4-1-2-5-24;15-4-8-3-9(6-16-5-8)7-17-14-18-10-1-2-22-12(10)11(19-14)13(20)21;1-2-4-5-3-1/h3,6-7,9-10H,1-2,4-5,11H2,(H,21,22,23);1-3,5-6H,7H2,(H,20,21)(H,17,18,19);5H,1-4H2
InChIKeyCFLPHJOABWBTNN-UHFFFAOYSA-N
MW746.88 g/mol
LogP5.44
Rot. Bonds8

About 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile

2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile (PubChem CID 163482127) has the molecular formula C36H34N12O3S2 and a molecular weight of 746.88 g/mol. Its IUPAC name is 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile
PubChem CID163482127
Molecular FormulaC36H34N12O3S2
Molecular Weight746.88 g/mol
Exact Mass746.23
IUPAC Name2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile
SMILESC1CCNC1.N#Cc1cncc(CNc2nc(C(=O)N3CCCC3)c3sccc3n2)c1.N#Cc1cncc(CNc2nc(C(=O)O)c3sccc3n2)c1
InChIInChI=1S/C18H16N6OS.C14H9N5O2S.C4H9N/c19-8-12-7-13(10-20-9-12)11-21-18-22-14-3-6-26-16(14)15(23-18)17(25)24-4-1-2-5-24;15-4-8-3-9(6-16-5-8)7-17-14-18-10-1-2-22-12(10)11(19-14)13(20)21;1-2-4-5-3-1/h3,6-7,9-10H,1-2,4-5,11H2,(H,21,22,23);1-3,5-6H,7H2,(H,20,21)(H,17,18,19);5H,1-4H2
InChIKeyCFLPHJOABWBTNN-UHFFFAOYSA-N
XLogP5.44
TPSA218.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.88
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

[2-[(2-Hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539017
2-[(5-Fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 151747790
2-chloro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate;ethyl 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;[6-(trifluoromethyl)-3-pyridinyl]methanamine;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 164040504
2-[(3-Pyridinylmethyl)amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 68733038
2-(1-Pyridin-3-ylethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137538565
2-[(5-Cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137538584
7-Methyl-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137538765
2-[(5-Carbamoyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137539373
2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 142540096
Ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540427
7-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 152014813
2-(Pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;dihydrochloride
CID 153637863

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile (CID 163482127) is 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile is C1CCNC1.N#Cc1cncc(CNc2nc(C(=O)N3CCCC3)c3sccc3n2)c1.N#Cc1cncc(CNc2nc(C(=O)O)c3sccc3n2)c1.
What is the InChIKey of 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile?
The InChIKey is CFLPHJOABWBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS.C14H9N5O2S.C4H9N/c19-8-12-7-13(10-20-9-12)11-21-18-22-14-3-6-26-16(14)15(23-18)17(25)24-4-1-2-5-24;15-4-8-3-9(6-16-5-8)7-17-14-18-10-1-2-22-12(10)11(19-14)13(20)21;1-2-4-5-3-1/h3,6-7,9-10H,1-2,4-5,11H2,(H,21,22,23);1-3,5-6H,7H2,(H,20,21)(H,17,18,19);5H,1-4H2.
What are the key properties of 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile?
2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile has a molecular weight of 746.88 g/mol, XLogP of 5.44, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;5-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 163482127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).