[(2S)-1-[7-(pyridin-3-ylmethyl)-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

C30H36N8O4 — CID 137363501

IUPAC[(2S)-1-[7-(pyridin-3-ylmethyl)-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(Cc3cccnc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C30H36N8O4/c1-40-25-12-22(13-26(41-2)28(25)42-3)37-17-27(32-19-37)34-30-33-24-16-36(15-20-6-4-9-31-14-20)11-8-23(24)29(35-30)38-10-5-7-21(38)18-39/h4,6,9,12-14,17,19,21,39H,5,7-8,10-11,15-16,18H2,1-3H3,(H,33,34,35)/t21-/m0/s1
InChIKeySTZTXBTXIAGUCS-NRFANRHFSA-N
MW572.67 g/mol
LogP3.35
Rot. Bonds10

About [(2S)-1-[7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 137363501) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is [(2S)-1-[7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 CID137363501
Molecular FormulaC30H36N8O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC Name[(2S)-1-[7-(pyridin-3-ylmethyl)-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(Cc3cccnc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C30H36N8O4/c1-40-25-12-22(13-26(41-2)28(25)42-3)37-17-27(32-19-37)34-30-33-24-16-36(15-20-6-4-9-31-14-20)11-8-23(24)29(35-30)38-10-5-7-21(38)18-39/h4,6,9,12-14,17,19,21,39H,5,7-8,10-11,15-16,18H2,1-3H3,(H,33,34,35)/t21-/m0/s1
InChIKeySTZTXBTXIAGUCS-NRFANRHFSA-N
XLogP3.35
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 137363501) is [(2S)-1-[7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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(Cc3cccnc3)C4)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-(pyridin-3-ylmethyl)-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 STZTXBTXIAGUCS-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-40-25-12-22(13-26(41-2)28(25)42-3)37-17-27(32-19-37)34-30-33-24-16-36(15-20-6-4-9-31-14-20)11-8-23(24)29(35-30)38-10-5-7-21(38)18-39/h4,6,9,12-14,17,19,21,39H,5,7-8,10-11,15-16,18H2,1-3H3,(H,33,34,35)/t21-/m0/s1.
What are the key properties of [(2S)-1-[7-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 572.67 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-(pyridin-3-ylmethyl)-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 137363501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).