2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide

C27H30N6O2S — CID 71747189

IUPAC2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1
InChIInChI=1S/C27H30N6O2S/c1-17(2)32-11-13-33(14-12-32)19-9-10-20(21(15-19)35-3)30-27-29-16-22-24(31-27)23(25(36-22)26(28)34)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3,(H2,28,34)(H,29,30,31)
InChIKeyYYEOVZLKTIOHCA-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.74
Rot. Bonds7

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

2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71747189) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71747189
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1
InChIInChI=1S/C27H30N6O2S/c1-17(2)32-11-13-33(14-12-32)19-9-10-20(21(15-19)35-3)30-27-29-16-22-24(31-27)23(25(36-22)26(28)34)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3,(H2,28,34)(H,29,30,31)
InChIKeyYYEOVZLKTIOHCA-UHFFFAOYSA-N
XLogP4.74
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide (CID 71747189) is 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1.
What is the InChIKey of 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is YYEOVZLKTIOHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-17(2)32-11-13-33(14-12-32)19-9-10-20(21(15-19)35-3)30-27-29-16-22-24(31-27)23(25(36-22)26(28)34)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3,(H2,28,34)(H,29,30,31).
What are the key properties of 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide?
2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71747189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).