6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one

C39H34Cl2N10O2S2 — CID 158285123

IUPAC6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCNc1nccc(-c2cc3ncn(CCc4ccc(C)cc4Cl)c(=O)c3s2)n1.Cc1ccc(CCn2cnc3cc(-c4ccnc(N)n4)sc3c2=O)c(Cl)c1
InChIInChI=1S/C20H18ClN5OS.C19H16ClN5OS/c1-12-3-4-13(14(21)9-12)6-8-26-11-24-16-10-17(28-18(16)19(26)27)15-5-7-23-20(22-2)25-15;1-11-2-3-12(13(20)8-11)5-7-25-10-23-15-9-16(27-17(15)18(25)26)14-4-6-22-19(21)24-14/h3-5,7,9-11H,6,8H2,1-2H3,(H,22,23,25);2-4,6,8-10H,5,7H2,1H3,(H2,21,22,24)
InChIKeyGKRMQKZNLLEWNZ-UHFFFAOYSA-N
MW809.81 g/mol
LogP7.86
Rot. Bonds9

About 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one

6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 158285123) has the molecular formula C39H34Cl2N10O2S2 and a molecular weight of 809.81 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID158285123
Molecular FormulaC39H34Cl2N10O2S2
Molecular Weight809.81 g/mol
Exact Mass808.17
IUPAC Name6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCNc1nccc(-c2cc3ncn(CCc4ccc(C)cc4Cl)c(=O)c3s2)n1.Cc1ccc(CCn2cnc3cc(-c4ccnc(N)n4)sc3c2=O)c(Cl)c1
InChIInChI=1S/C20H18ClN5OS.C19H16ClN5OS/c1-12-3-4-13(14(21)9-12)6-8-26-11-24-16-10-17(28-18(16)19(26)27)15-5-7-23-20(22-2)25-15;1-11-2-3-12(13(20)8-11)5-7-25-10-23-15-9-16(27-17(15)18(25)26)14-4-6-22-19(21)24-14/h3-5,7,9-11H,6,8H2,1-2H3,(H,22,23,25);2-4,6,8-10H,5,7H2,1H3,(H2,21,22,24)
InChIKeyGKRMQKZNLLEWNZ-UHFFFAOYSA-N
XLogP7.86
TPSA159.39 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.81
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

[4-[(4-Benzo[b]thien-2-yl-2-pyrimidinyl)amino]-2-chlorophenyl][4-(1-pyrrolidinyl)-1-piperidinyl]methanone
CID 44406564
N-(3-chlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11538014
N-(2-chlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11559783
N-[(3-chlorophenyl)methyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11566640
N-[2-(2,6-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11582234
N-[(2-chlorophenyl)methyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11639052
5-(2-(4-chloroanilino)-4-pyrimidinyl)-N-(phenylmethyl)-2-thiophene-carboxamide
CID 16036677
N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide
CID 22574384
2-amino-N-[4-[1-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]pyrimidine-4-carboxamide
CID 51348127
6-[4-(2-Amino-pyrimidin-4-yl)-phenyl]-1-(4-chloro-benzyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 51348129
(2,6-Dichlorophenyl)-[4-[[4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 57991402
N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59468576

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one (CID 158285123) is 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one is CNc1nccc(-c2cc3ncn(CCc4ccc(C)cc4Cl)c(=O)c3s2)n1.Cc1ccc(CCn2cnc3cc(-c4ccnc(N)n4)sc3c2=O)c(Cl)c1.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GKRMQKZNLLEWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS.C19H16ClN5OS/c1-12-3-4-13(14(21)9-12)6-8-26-11-24-16-10-17(28-18(16)19(26)27)15-5-7-23-20(22-2)25-15;1-11-2-3-12(13(20)8-11)5-7-25-10-23-15-9-16(27-17(15)18(25)26)14-4-6-22-19(21)24-14/h3-5,7,9-11H,6,8H2,1-2H3,(H,22,23,25);2-4,6,8-10H,5,7H2,1H3,(H2,21,22,24).
What are the key properties of 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one?
6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 809.81 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)-3-[2-(2-chloro-4-methylphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one;3-[2-(2-chloro-4-methylphenyl)ethyl]-6-[2-(methylamino)pyrimidin-4-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 158285123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).