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

C32H36F3N7O4 — CID 142498115

IUPAC[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C(F)(F)F)cc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C32H36F3N7O4/c1-44-26-13-23(14-27(45-2)29(26)46-3)41-17-28(36-19-41)38-31-37-25-16-40(15-20-6-8-21(9-7-20)32(33,34)35)12-10-24(25)30(39-31)42-11-4-5-22(42)18-43/h6-9,13-14,17,19,22,43H,4-5,10-12,15-16,18H2,1-3H3,(H,37,38,39)/t22-/m0/s1
InChIKeyASOLEONQPBMIKA-QFIPXVFZSA-N
MW639.68 g/mol
LogP4.97
Rot. Bonds10

About [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)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-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498115) has the molecular formula C32H36F3N7O4 and a molecular weight of 639.68 g/mol. Its IUPAC name is [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)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-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498115
Molecular FormulaC32H36F3N7O4
Molecular Weight639.68 g/mol
Exact Mass639.28
IUPAC Name[(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C(F)(F)F)cc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C32H36F3N7O4/c1-44-26-13-23(14-27(45-2)29(26)46-3)41-17-28(36-19-41)38-31-37-25-16-40(15-20-6-8-21(9-7-20)32(33,34)35)12-10-24(25)30(39-31)42-11-4-5-22(42)18-43/h6-9,13-14,17,19,22,43H,4-5,10-12,15-16,18H2,1-3H3,(H,37,38,39)/t22-/m0/s1
InChIKeyASOLEONQPBMIKA-QFIPXVFZSA-N
XLogP4.97
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)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-trimethoxyphenyl)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-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498115) is [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)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-trimethoxyphenyl)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-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(Cc3ccc(C(F)(F)F)cc3)C4)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ASOLEONQPBMIKA-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36F3N7O4/c1-44-26-13-23(14-27(45-2)29(26)46-3)41-17-28(36-19-41)38-31-37-25-16-40(15-20-6-8-21(9-7-20)32(33,34)35)12-10-24(25)30(39-31)42-11-4-5-22(42)18-43/h6-9,13-14,17,19,22,43H,4-5,10-12,15-16,18H2,1-3H3,(H,37,38,39)/t22-/m0/s1.
What are the key properties of [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)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-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 639.68 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).