2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide

C27H30N6O2S2 — CID 71747028

IUPAC2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3cccs3)c2n1
InChIInChI=1S/C27H30N6O2S2/c1-35-20-15-18(33-12-8-17(9-13-33)32-10-2-3-11-32)6-7-19(20)30-27-29-16-22-24(31-27)23(21-5-4-14-36-21)25(37-22)26(28)34/h4-7,14-17H,2-3,8-13H2,1H3,(H2,28,34)(H,29,30,31)
InChIKeyAXQDXMPQTFTAQE-UHFFFAOYSA-N
MW534.71 g/mol
LogP5.34
Rot. Bonds7

About 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide

2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71747028) has the molecular formula C27H30N6O2S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71747028
Molecular FormulaC27H30N6O2S2
Molecular Weight534.71 g/mol
Exact Mass534.19
IUPAC Name2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3cccs3)c2n1
InChIInChI=1S/C27H30N6O2S2/c1-35-20-15-18(33-12-8-17(9-13-33)32-10-2-3-11-32)6-7-19(20)30-27-29-16-22-24(31-27)23(21-5-4-14-36-21)25(37-22)26(28)34/h4-7,14-17H,2-3,8-13H2,1H3,(H2,28,34)(H,29,30,31)
InChIKeyAXQDXMPQTFTAQE-UHFFFAOYSA-N
XLogP5.34
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
3-[[2-[4-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 170680694
3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568370
3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 170680751
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 171783269
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-chloro-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
CID 172810197
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide (CID 71747028) is 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide is COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3cccs3)c2n1.
What is the InChIKey of 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is AXQDXMPQTFTAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S2/c1-35-20-15-18(33-12-8-17(9-13-33)32-10-2-3-11-32)6-7-19(20)30-27-29-16-22-24(31-27)23(21-5-4-14-36-21)25(37-22)26(28)34/h4-7,14-17H,2-3,8-13H2,1H3,(H2,28,34)(H,29,30,31).
What are the key properties of 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide?
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71747028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).