4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C24H30N4OS — CID 46363803

IUPAC4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIInChI=1S/C24H30N4OS/c1-16-9-11-18(12-10-16)13-14-25-23(29)21-17(2)20-22(26-15-27-24(20)30-21)28(3)19-7-5-4-6-8-19/h9-12,15,19H,4-8,13-14H2,1-3H3,(H,25,29)
InChIKeyTWQAVKFZNABWOH-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.05
Rot. Bonds6

About 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46363803) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46363803
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIInChI=1S/C24H30N4OS/c1-16-9-11-18(12-10-16)13-14-25-23(29)21-17(2)20-22(26-15-27-24(20)30-21)28(3)19-7-5-4-6-8-19/h9-12,15,19H,4-8,13-14H2,1-3H3,(H,25,29)
InChIKeyTWQAVKFZNABWOH-UHFFFAOYSA-N
XLogP5.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 46363803) is 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(CCNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TWQAVKFZNABWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-16-9-11-18(12-10-16)13-14-25-23(29)21-17(2)20-22(26-15-27-24(20)30-21)28(3)19-7-5-4-6-8-19/h9-12,15,19H,4-8,13-14H2,1-3H3,(H,25,29).
What are the key properties of 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46363803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).