[(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol

C25H28N6O4 — CID 172540681

IUPAC[(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3ncc4c(N5CCC[C@H]5CO)cccc4n3)c2)cc(CO)c1CO
InChIInChI=1S/C25H28N6O4/c1-35-23-9-18(8-16(12-32)20(23)14-34)30-11-24(27-15-30)29-25-26-10-19-21(28-25)5-2-6-22(19)31-7-3-4-17(31)13-33/h2,5-6,8-11,15,17,32-34H,3-4,7,12-14H2,1H3,(H,26,28,29)/t17-/m0/s1
InChIKeyBAIWOEMHLBVJGS-KRWDZBQOSA-N
MW476.54 g/mol
LogP2.51
Rot. Bonds8

About [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 172540681) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID172540681
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name[(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3ncc4c(N5CCC[C@H]5CO)cccc4n3)c2)cc(CO)c1CO
InChIInChI=1S/C25H28N6O4/c1-35-23-9-18(8-16(12-32)20(23)14-34)30-11-24(27-15-30)29-25-26-10-19-21(28-25)5-2-6-22(19)31-7-3-4-17(31)13-33/h2,5-6,8-11,15,17,32-34H,3-4,7,12-14H2,1H3,(H,26,28,29)/t17-/m0/s1
InChIKeyBAIWOEMHLBVJGS-KRWDZBQOSA-N
XLogP2.51
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363576
[(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 166003453
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol
CID 167707531
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167622259
N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide
CID 142498586
[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 142498501
[(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
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile
CID 137363652
[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363589
[1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363638
[(2R)-1-(2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;2,4-dichloroquinazoline;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167552049
[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 137363242

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol (CID 172540681) is [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3ncc4c(N5CCC[C@H]5CO)cccc4n3)c2)cc(CO)c1CO.
What is the InChIKey of [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is BAIWOEMHLBVJGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-35-23-9-18(8-16(12-32)20(23)14-34)30-11-24(27-15-30)29-25-26-10-19-21(28-25)5-2-6-22(19)31-7-3-4-17(31)13-33/h2,5-6,8-11,15,17,32-34H,3-4,7,12-14H2,1H3,(H,26,28,29)/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 476.54 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 172540681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).