5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C24H23N7O2S — CID 57397875

IUPAC5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Nc2cccc(-c3nc(NC4CC4)nc4sc(C(N)=O)c(N)c34)c2)cc1
InChIInChI=1S/C24H23N7O2S/c1-12-5-7-15(8-6-12)28-24(33)29-16-4-2-3-13(11-16)19-17-18(25)20(21(26)32)34-22(17)31-23(30-19)27-14-9-10-14/h2-8,11,14H,9-10,25H2,1H3,(H2,26,32)(H,27,30,31)(H2,28,29,33)
InChIKeyQQZZOEDJZWYVGQ-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.57
Rot. Bonds6

About 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57397875) has the molecular formula C24H23N7O2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57397875
Molecular FormulaC24H23N7O2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Nc2cccc(-c3nc(NC4CC4)nc4sc(C(N)=O)c(N)c34)c2)cc1
InChIInChI=1S/C24H23N7O2S/c1-12-5-7-15(8-6-12)28-24(33)29-16-4-2-3-13(11-16)19-17-18(25)20(21(26)32)34-22(17)31-23(30-19)27-14-9-10-14/h2-8,11,14H,9-10,25H2,1H3,(H2,26,32)(H,27,30,31)(H2,28,29,33)
InChIKeyQQZZOEDJZWYVGQ-UHFFFAOYSA-N
XLogP4.57
TPSA148.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57397875) is 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)Nc2cccc(-c3nc(NC4CC4)nc4sc(C(N)=O)c(N)c34)c2)cc1.
What is the InChIKey of 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QQZZOEDJZWYVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S/c1-12-5-7-15(8-6-12)28-24(33)29-16-4-2-3-13(11-16)19-17-18(25)20(21(26)32)34-22(17)31-23(30-19)27-14-9-10-14/h2-8,11,14H,9-10,25H2,1H3,(H2,26,32)(H,27,30,31)(H2,28,29,33).
What are the key properties of 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(cyclopropylamino)-4-[3-[(4-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57397875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).