7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide

C28H33N7O3S — CID 71747029

IUPAC7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C28H33N7O3S/c1-16(2)38-21-14-20(35-11-9-34(4)10-12-35)17(3)13-19(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)18-7-6-8-30-27(18)37-5/h6-8,13-16H,9-12H2,1-5H3,(H2,29,36)(H,31,32,33)
InChIKeyOFVDSACHDVLZDS-UHFFFAOYSA-N
MW547.69 g/mol
LogP4.45
Rot. Bonds8

About 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide

7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71747029) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71747029
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Name7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C28H33N7O3S/c1-16(2)38-21-14-20(35-11-9-34(4)10-12-35)17(3)13-19(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)18-7-6-8-30-27(18)37-5/h6-8,13-16H,9-12H2,1-5H3,(H2,29,36)(H,31,32,33)
InChIKeyOFVDSACHDVLZDS-UHFFFAOYSA-N
XLogP4.45
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71747029) is 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide is COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC(C)C)nc12.
What is the InChIKey of 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is OFVDSACHDVLZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-16(2)38-21-14-20(35-11-9-34(4)10-12-35)17(3)13-19(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)18-7-6-8-30-27(18)37-5/h6-8,13-16H,9-12H2,1-5H3,(H2,29,36)(H,31,32,33).
What are the key properties of 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 547.69 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71747029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).