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

C24H31N7O4 — CID 137363818

IUPAC[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCNC4)c2)cc(OC)c1OC
InChIInChI=1S/C24H31N7O4/c1-33-19-9-16(10-20(34-2)22(19)35-3)30-12-21(26-14-30)28-24-27-18-11-25-7-6-17(18)23(29-24)31-8-4-5-15(31)13-32/h9-10,12,14-15,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29)/t15-/m0/s1
InChIKeyWEEJGRLENHAJRG-HNNXBMFYSA-N
MW481.56 g/mol
LogP2.04
Rot. Bonds8

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

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363818) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363818
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCNC4)c2)cc(OC)c1OC
InChIInChI=1S/C24H31N7O4/c1-33-19-9-16(10-20(34-2)22(19)35-3)30-12-21(26-14-30)28-24-27-18-11-25-7-6-17(18)23(29-24)31-8-4-5-15(31)13-32/h9-10,12,14-15,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29)/t15-/m0/s1
InChIKeyWEEJGRLENHAJRG-HNNXBMFYSA-N
XLogP2.04
TPSA118.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[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-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 137363818) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCNC4)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is WEEJGRLENHAJRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-33-19-9-16(10-20(34-2)22(19)35-3)30-12-21(26-14-30)28-24-27-18-11-25-7-6-17(18)23(29-24)31-8-4-5-15(31)13-32/h9-10,12,14-15,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 481.56 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).