4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile

C32H36N8O4 — CID 142498392

IUPAC4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C#N)cc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C32H36N8O4/c1-42-27-13-24(14-28(43-2)30(27)44-3)39-18-29(34-20-39)36-32-35-26-17-38(16-22-8-6-21(15-33)7-9-22)12-10-25(26)31(37-32)40-11-4-5-23(40)19-41/h6-9,13-14,18,20,23,41H,4-5,10-12,16-17,19H2,1-3H3,(H,35,36,37)/t23-/m0/s1
InChIKeyUGLWTYVOUMMVFJ-QHCPKHFHSA-N
MW596.69 g/mol
LogP3.82
Rot. Bonds10

About 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile

4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (PubChem CID 142498392) has the molecular formula C32H36N8O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
PubChem CID142498392
Molecular FormulaC32H36N8O4
Molecular Weight596.69 g/mol
Exact Mass596.29
IUPAC Name4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C#N)cc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C32H36N8O4/c1-42-27-13-24(14-28(43-2)30(27)44-3)39-18-29(34-20-39)36-32-35-26-17-38(16-22-8-6-21(15-33)7-9-22)12-10-25(26)31(37-32)40-11-4-5-23(40)19-41/h6-9,13-14,18,20,23,41H,4-5,10-12,16-17,19H2,1-3H3,(H,35,36,37)/t23-/m0/s1
InChIKeyUGLWTYVOUMMVFJ-QHCPKHFHSA-N
XLogP3.82
TPSA133.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (CID 142498392) is 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C#N)cc3)C4)c2)cc(OC)c1OC.
What is the InChIKey of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The InChIKey is UGLWTYVOUMMVFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H36N8O4/c1-42-27-13-24(14-28(43-2)30(27)44-3)39-18-29(34-20-39)36-32-35-26-17-38(16-22-8-6-21(15-33)7-9-22)12-10-25(26)31(37-32)40-11-4-5-23(40)19-41/h6-9,13-14,18,20,23,41H,4-5,10-12,16-17,19H2,1-3H3,(H,35,36,37)/t23-/m0/s1.
What are the key properties of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile has a molecular weight of 596.69 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 142498392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).