[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

C30H35N7O4 — CID 137363423

IUPAC[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C5=CCNCC5)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C30H35N7O4/c1-39-25-14-22(15-26(40-2)28(25)41-3)36-16-27(32-18-36)34-30-33-24-13-20(19-8-10-31-11-9-19)6-7-23(24)29(35-30)37-12-4-5-21(37)17-38/h6-8,13-16,18,21,31,38H,4-5,9-12,17H2,1-3H3,(H,33,34,35)/t21-/m0/s1
InChIKeyAKPZDLKLTLYJEL-NRFANRHFSA-N
MW557.66 g/mol
LogP3.92
Rot. Bonds9

About [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363423) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363423
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C5=CCNCC5)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C30H35N7O4/c1-39-25-14-22(15-26(40-2)28(25)41-3)36-16-27(32-18-36)34-30-33-24-13-20(19-8-10-31-11-9-19)6-7-23(24)29(35-30)37-12-4-5-21(37)17-38/h6-8,13-16,18,21,31,38H,4-5,9-12,17H2,1-3H3,(H,33,34,35)/t21-/m0/s1
InChIKeyAKPZDLKLTLYJEL-NRFANRHFSA-N
XLogP3.92
TPSA118.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 137363423) is [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C5=CCNCC5)cc4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is AKPZDLKLTLYJEL-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-39-25-14-22(15-26(40-2)28(25)41-3)36-16-27(32-18-36)34-30-33-24-13-20(19-8-10-31-11-9-19)6-7-23(24)29(35-30)37-12-4-5-21(37)17-38/h6-8,13-16,18,21,31,38H,4-5,9-12,17H2,1-3H3,(H,33,34,35)/t21-/m0/s1.
What are the key properties of [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 557.66 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).