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

C28H33N7O3S — CID 71747196

IUPAC7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ncc(C)cc1-c1c(C(N)=O)sc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C28H33N7O3S/c1-16(2)38-21-13-18(35-10-8-34(4)9-11-35)6-7-20(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)19-12-17(3)14-30-27(19)37-5/h6-7,12-16H,8-11H2,1-5H3,(H2,29,36)(H,31,32,33)
InChIKeyZCQQGHAXQHYFRG-UHFFFAOYSA-N
MW547.69 g/mol
LogP4.45
Rot. Bonds8

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

7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71747196) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71747196
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Name7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ncc(C)cc1-c1c(C(N)=O)sc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C28H33N7O3S/c1-16(2)38-21-13-18(35-10-8-34(4)9-11-35)6-7-20(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)19-12-17(3)14-30-27(19)37-5/h6-7,12-16H,8-11H2,1-5H3,(H2,29,36)(H,31,32,33)
InChIKeyZCQQGHAXQHYFRG-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

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Related Compounds

7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71746121
2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747913
2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(1H-pyrazol-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71746494
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 71747028
3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568370
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568520
3-[[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568406
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 130427069
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71747196) is 7-(2-methoxy-5-methyl-3-pyridinyl)-2-[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-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide is COc1ncc(C)cc1-c1c(C(N)=O)sc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(C)C)nc12.
What is the InChIKey of 7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is ZCQQGHAXQHYFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-16(2)38-21-13-18(35-10-8-34(4)9-11-35)6-7-20(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)19-12-17(3)14-30-27(19)37-5/h6-7,12-16H,8-11H2,1-5H3,(H2,29,36)(H,31,32,33).
What are the key properties of 7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide?
7-(2-methoxy-5-methyl-3-pyridinyl)-2-[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-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71747196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).