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

C31H37N7O4 — CID 142498279

IUPAC[(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C31H37N7O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-18-28(32-20-37)34-31-33-25-17-36(16-21-8-5-4-6-9-21)13-11-24(25)30(35-31)38-12-7-10-22(38)19-39/h4-6,8-9,14-15,18,20,22,39H,7,10-13,16-17,19H2,1-3H3,(H,33,34,35)/t22-/m0/s1
InChIKeyISPLXDNVOBTWAA-QFIPXVFZSA-N
MW571.68 g/mol
LogP3.95
Rot. Bonds10

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

[(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498279) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498279
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Name[(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C31H37N7O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-18-28(32-20-37)34-31-33-25-17-36(16-21-8-5-4-6-9-21)13-11-24(25)30(35-31)38-12-7-10-22(38)19-39/h4-6,8-9,14-15,18,20,22,39H,7,10-13,16-17,19H2,1-3H3,(H,33,34,35)/t22-/m0/s1
InChIKeyISPLXDNVOBTWAA-QFIPXVFZSA-N
XLogP3.95
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498279) is [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ISPLXDNVOBTWAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-18-28(32-20-37)34-31-33-25-17-36(16-21-8-5-4-6-9-21)13-11-24(25)30(35-31)38-12-7-10-22(38)19-39/h4-6,8-9,14-15,18,20,22,39H,7,10-13,16-17,19H2,1-3H3,(H,33,34,35)/t22-/m0/s1.
What are the key properties of [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 571.68 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).