2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide

C27H29N5O2S — CID 71747366

IUPAC2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1
InChIInChI=1S/C27H29N5O2S/c1-16-13-20(21(34-3)14-19(16)17-9-11-32(2)12-10-17)30-27-29-15-22-24(31-27)23(25(35-22)26(28)33)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12H2,1-3H3,(H2,28,33)(H,29,30,31)
InChIKeyKITVCXXEZYZYEP-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.33
Rot. Bonds6

About 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide

2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71747366) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71747366
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1
InChIInChI=1S/C27H29N5O2S/c1-16-13-20(21(34-3)14-19(16)17-9-11-32(2)12-10-17)30-27-29-15-22-24(31-27)23(25(35-22)26(28)33)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12H2,1-3H3,(H2,28,33)(H,29,30,31)
InChIKeyKITVCXXEZYZYEP-UHFFFAOYSA-N
XLogP5.33
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide (CID 71747366) is 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide is COc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1.
What is the InChIKey of 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is KITVCXXEZYZYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-16-13-20(21(34-3)14-19(16)17-9-11-32(2)12-10-17)30-27-29-15-22-24(31-27)23(25(35-22)26(28)33)18-7-5-4-6-8-18/h4-8,13-15,17H,9-12H2,1-3H3,(H2,28,33)(H,29,30,31).
What are the key properties of 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71747366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).