7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide

C29H33N5O3S — CID 71747369

IUPAC7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C29H33N5O3S/c1-17(2)37-23-15-19(18-11-13-34(3)14-12-18)9-10-21(23)32-29-31-16-24-26(33-29)25(27(38-24)28(30)35)20-7-5-6-8-22(20)36-4/h5-10,15-18H,11-14H2,1-4H3,(H2,30,35)(H,31,32,33)
InChIKeyZTSBQXRJHOAALS-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.81
Rot. Bonds8

About 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide

7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71747369) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71747369
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC Name7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C29H33N5O3S/c1-17(2)37-23-15-19(18-11-13-34(3)14-12-18)9-10-21(23)32-29-31-16-24-26(33-29)25(27(38-24)28(30)35)20-7-5-6-8-22(20)36-4/h5-10,15-18H,11-14H2,1-4H3,(H2,30,35)(H,31,32,33)
InChIKeyZTSBQXRJHOAALS-UHFFFAOYSA-N
XLogP5.81
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71747369) is 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide is COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC(C)C)nc12.
What is the InChIKey of 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is ZTSBQXRJHOAALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-17(2)37-23-15-19(18-11-13-34(3)14-12-18)9-10-21(23)32-29-31-16-24-26(33-29)25(27(38-24)28(30)35)20-7-5-6-8-22(20)36-4/h5-10,15-18H,11-14H2,1-4H3,(H2,30,35)(H,31,32,33).
What are the key properties of 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71747369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).