[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C32H36F3N7O — CID 167606770

IUPAC[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C(F)(F)F)cc3)C4)c2)cc(C)c1C
InChIInChI=1S/C32H36F3N7O/c1-20-13-26(14-21(2)22(20)3)41-17-29(36-19-41)38-31-37-28-16-40(15-23-6-8-24(9-7-23)32(33,34)35)12-10-27(28)30(39-31)42-11-4-5-25(42)18-43/h6-9,13-14,17,19,25,43H,4-5,10-12,15-16,18H2,1-3H3,(H,37,38,39)/t25-/m0/s1
InChIKeyKMISPFIOMPQDBP-VWLOTQADSA-N
MW591.68 g/mol
LogP5.87
Rot. Bonds7

About [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167606770) has the molecular formula C32H36F3N7O and a molecular weight of 591.68 g/mol. Its IUPAC name is [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID167606770
Molecular FormulaC32H36F3N7O
Molecular Weight591.68 g/mol
Exact Mass591.29
IUPAC Name[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C(F)(F)F)cc3)C4)c2)cc(C)c1C
InChIInChI=1S/C32H36F3N7O/c1-20-13-26(14-21(2)22(20)3)41-17-29(36-19-41)38-31-37-28-16-40(15-23-6-8-24(9-7-23)32(33,34)35)12-10-27(28)30(39-31)42-11-4-5-25(42)18-43/h6-9,13-14,17,19,25,43H,4-5,10-12,15-16,18H2,1-3H3,(H,37,38,39)/t25-/m0/s1
InChIKeyKMISPFIOMPQDBP-VWLOTQADSA-N
XLogP5.87
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[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-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 167606770) is [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is Cc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C(F)(F)F)cc3)C4)c2)cc(C)c1C.
What is the InChIKey of [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is KMISPFIOMPQDBP-VWLOTQADSA-N. The full InChI is InChI=1S/C32H36F3N7O/c1-20-13-26(14-21(2)22(20)3)41-17-29(36-19-41)38-31-37-28-16-40(15-23-6-8-24(9-7-23)32(33,34)35)12-10-27(28)30(39-31)42-11-4-5-25(42)18-43/h6-9,13-14,17,19,25,43H,4-5,10-12,15-16,18H2,1-3H3,(H,37,38,39)/t25-/m0/s1.
What are the key properties of [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 591.68 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167606770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).