2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

C28H32N4OS — CID 3525845

IUPAC2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N(C)c2ccc(C(C)C)cc2)c2c(C)c(C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C28H32N4OS/c1-16(2)20-8-12-22(13-9-20)31-27(33)25-18(5)24-26(29-19(6)30-28(24)34-25)32(7)23-14-10-21(11-15-23)17(3)4/h8-17H,1-7H3,(H,31,33)
InChIKeyOKPSJHMFZZFNJT-UHFFFAOYSA-N
MW472.66 g/mol
LogP7.58
Rot. Bonds6

About 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3525845) has the molecular formula C28H32N4OS and a molecular weight of 472.66 g/mol. Its IUPAC name is 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3525845
Molecular FormulaC28H32N4OS
Molecular Weight472.66 g/mol
Exact Mass472.23
IUPAC Name2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N(C)c2ccc(C(C)C)cc2)c2c(C)c(C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C28H32N4OS/c1-16(2)20-8-12-22(13-9-20)31-27(33)25-18(5)24-26(29-19(6)30-28(24)34-25)32(7)23-14-10-21(11-15-23)17(3)4/h8-17H,1-7H3,(H,31,33)
InChIKeyOKPSJHMFZZFNJT-UHFFFAOYSA-N
XLogP7.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3525845) is 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N(C)c2ccc(C(C)C)cc2)c2c(C)c(C(=O)Nc3ccc(C(C)C)cc3)sc2n1.
What is the InChIKey of 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OKPSJHMFZZFNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4OS/c1-16(2)20-8-12-22(13-9-20)31-27(33)25-18(5)24-26(29-19(6)30-28(24)34-25)32(7)23-14-10-21(11-15-23)17(3)4/h8-17H,1-7H3,(H,31,33).
What are the key properties of 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3525845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).