5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

C17H15Cl2N5O2S — CID 59647058

IUPAC5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(NC3(CO)CC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C17H15Cl2N5O2S/c18-8-2-1-7(5-9(8)19)12-10-11(20)13(14(21)26)27-15(10)23-16(22-12)24-17(6-25)3-4-17/h1-2,5,25H,3-4,6,20H2,(H2,21,26)(H,22,23,24)
InChIKeyKUNXTWCFKOSTII-UHFFFAOYSA-N
MW424.31 g/mol
LogP3.28
Rot. Bonds5

About 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59647058) has the molecular formula C17H15Cl2N5O2S and a molecular weight of 424.31 g/mol. Its IUPAC name is 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59647058
Molecular FormulaC17H15Cl2N5O2S
Molecular Weight424.31 g/mol
Exact Mass423.03
IUPAC Name5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(NC3(CO)CC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C17H15Cl2N5O2S/c18-8-2-1-7(5-9(8)19)12-10-11(20)13(14(21)26)27-15(10)23-16(22-12)24-17(6-25)3-4-17/h1-2,5,25H,3-4,6,20H2,(H2,21,26)(H,22,23,24)
InChIKeyKUNXTWCFKOSTII-UHFFFAOYSA-N
XLogP3.28
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 59647058) is 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is NC(=O)c1sc2nc(NC3(CO)CC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N.
What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KUNXTWCFKOSTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2S/c18-8-2-1-7(5-9(8)19)12-10-11(20)13(14(21)26)27-15(10)23-16(22-12)24-17(6-25)3-4-17/h1-2,5,25H,3-4,6,20H2,(H2,21,26)(H,22,23,24).
What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 424.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59647058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).