(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C33H38N10O4S — CID 142497974

IUPAC(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCN(c6ccccn6)CC5)cc34)c2)cc(OC)c1OC
InChIInChI=1S/C33H38N10O4S/c1-45-25-15-21(16-26(46-2)29(25)47-3)42-19-27(36-20-42)37-31-23-17-22(18-40-11-13-41(14-12-40)28-8-4-5-9-35-28)48-32(23)39-33(38-31)43-10-6-7-24(43)30(34)44/h4-5,8-9,15-17,19-20,24H,6-7,10-14,18H2,1-3H3,(H2,34,44)(H,37,38,39)/t24-/m0/s1
InChIKeyCDGKIXPSVCNPRV-DEOSSOPVSA-N
MW670.80 g/mol
LogP3.82
Rot. Bonds11

About (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142497974) has the molecular formula C33H38N10O4S and a molecular weight of 670.80 g/mol. Its IUPAC name is (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142497974
Molecular FormulaC33H38N10O4S
Molecular Weight670.80 g/mol
Exact Mass670.28
IUPAC Name(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCN(c6ccccn6)CC5)cc34)c2)cc(OC)c1OC
InChIInChI=1S/C33H38N10O4S/c1-45-25-15-21(16-26(46-2)29(25)47-3)42-19-27(36-20-42)37-31-23-17-22(18-40-11-13-41(14-12-40)28-8-4-5-9-35-28)48-32(23)39-33(38-31)43-10-6-7-24(43)30(34)44/h4-5,8-9,15-17,19-20,24H,6-7,10-14,18H2,1-3H3,(H2,34,44)(H,37,38,39)/t24-/m0/s1
InChIKeyCDGKIXPSVCNPRV-DEOSSOPVSA-N
XLogP3.82
TPSA149.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142497974) is (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCN(c6ccccn6)CC5)cc34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CDGKIXPSVCNPRV-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H38N10O4S/c1-45-25-15-21(16-26(46-2)29(25)47-3)42-19-27(36-20-42)37-31-23-17-22(18-40-11-13-41(14-12-40)28-8-4-5-9-35-28)48-32(23)39-33(38-31)43-10-6-7-24(43)30(34)44/h4-5,8-9,15-17,19-20,24H,6-7,10-14,18H2,1-3H3,(H2,34,44)(H,37,38,39)/t24-/m0/s1.
What are the key properties of (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 670.80 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142497974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).