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

C24H31N7O2 — CID 167537526

IUPAC[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CNCC4)c2)cc(C)c1C
InChIInChI=1S/C24H31N7O2/c1-15-9-18(10-21(33-3)16(15)2)30-12-22(26-14-30)28-24-27-20-6-7-25-11-19(20)23(29-24)31-8-4-5-17(31)13-32/h9-10,12,14,17,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29)/t17-/m0/s1
InChIKeyFQGAUSJUPDZFDV-KRWDZBQOSA-N
MW449.56 g/mol
LogP2.64
Rot. Bonds6

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

[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167537526) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID167537526
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CNCC4)c2)cc(C)c1C
InChIInChI=1S/C24H31N7O2/c1-15-9-18(10-21(33-3)16(15)2)30-12-22(26-14-30)28-24-27-20-6-7-25-11-19(20)23(29-24)31-8-4-5-17(31)13-32/h9-10,12,14,17,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29)/t17-/m0/s1
InChIKeyFQGAUSJUPDZFDV-KRWDZBQOSA-N
XLogP2.64
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

[(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
[(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
[(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167555058
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-[[3-(trifluoromethoxy)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167537088
[(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
(5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
CID 167576695
tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167586737
[(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
[(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-[1-(3-aminocyclobutyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 142498052
[(2R)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167561185
[(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-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 167537526) is [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CNCC4)c2)cc(C)c1C.
What is the InChIKey of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FQGAUSJUPDZFDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-15-9-18(10-21(33-3)16(15)2)30-12-22(26-14-30)28-24-27-20-6-7-25-11-19(20)23(29-24)31-8-4-5-17(31)13-32/h9-10,12,14,17,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 449.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167537526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).