5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide

C17H16Cl2N4O2S — CID 57397919

IUPAC5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC[C@H](CO)Cc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H16Cl2N4O2S/c1-7(6-24)4-11-22-14(8-2-3-9(18)10(19)5-8)12-13(20)15(16(21)25)26-17(12)23-11/h2-3,5,7,24H,4,6,20H2,1H3,(H2,21,25)/t7-/m0/s1
InChIKeyRBBKRVZWWJGYNB-ZETCQYMHSA-N
MW411.31 g/mol
LogP3.52
Rot. Bonds5

About 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57397919) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57397919
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC Name5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC[C@H](CO)Cc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H16Cl2N4O2S/c1-7(6-24)4-11-22-14(8-2-3-9(18)10(19)5-8)12-13(20)15(16(21)25)26-17(12)23-11/h2-3,5,7,24H,4,6,20H2,1H3,(H2,21,25)/t7-/m0/s1
InChIKeyRBBKRVZWWJGYNB-ZETCQYMHSA-N
XLogP3.52
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57397919) is 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide is C[C@H](CO)Cc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RBBKRVZWWJGYNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c1-7(6-24)4-11-22-14(8-2-3-9(18)10(19)5-8)12-13(20)15(16(21)25)26-17(12)23-11/h2-3,5,7,24H,4,6,20H2,1H3,(H2,21,25)/t7-/m0/s1.
What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 411.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dichlorophenyl)-2-[(2S)-3-hydroxy-2-methylpropyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57397919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).