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

C26H30N6O4 — CID 142497972

IUPAC[(2S)-1-[7-methyl-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(C)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O4/c1-16-7-8-19-20(10-16)28-26(30-25(19)32-9-5-6-17(32)14-33)29-23-13-31(15-27-23)18-11-21(34-2)24(36-4)22(12-18)35-3/h7-8,10-13,15,17,33H,5-6,9,14H2,1-4H3,(H,28,29,30)/t17-/m0/s1
InChIKeyCUFTZVJWEDHHAJ-KRWDZBQOSA-N
MW490.56 g/mol
LogP3.85
Rot. Bonds8

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

[(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142497972) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is [(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142497972
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name[(2S)-1-[7-methyl-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(C)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O4/c1-16-7-8-19-20(10-16)28-26(30-25(19)32-9-5-6-17(32)14-33)29-23-13-31(15-27-23)18-11-21(34-2)24(36-4)22(12-18)35-3/h7-8,10-13,15,17,33H,5-6,9,14H2,1-4H3,(H,28,29,30)/t17-/m0/s1
InChIKeyCUFTZVJWEDHHAJ-KRWDZBQOSA-N
XLogP3.85
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 142497972) is [(2S)-1-[7-methyl-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-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-methyl-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(C)cc4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is CUFTZVJWEDHHAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-16-7-8-19-20(10-16)28-26(30-25(19)32-9-5-6-17(32)14-33)29-23-13-31(15-27-23)18-11-21(34-2)24(36-4)22(12-18)35-3/h7-8,10-13,15,17,33H,5-6,9,14H2,1-4H3,(H,28,29,30)/t17-/m0/s1.
What are the key properties of [(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 490.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-methyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142497972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).