N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

C35H34ClF2N7O2 — CID 58075470

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1ccc(CN2CCc3c(nc(Nc4ccc(-n5cnc(Cl)c5)c(OC)c4)nc3N3CC[C@H](F)C3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C35H34ClF2N7O2/c1-46-27-10-3-22(4-11-27)18-43-16-14-28-32(33(43)23-5-7-24(37)8-6-23)41-35(42-34(28)44-15-13-25(38)19-44)40-26-9-12-29(30(17-26)47-2)45-20-31(36)39-21-45/h3-12,17,20-21,25,33H,13-16,18-19H2,1-2H3,(H,40,41,42)/t25-,33?/m0/s1
InChIKeyVGZCPTRKHPRIKD-CPMFFWQLSA-N
MW658.15 g/mol
LogP6.91
Rot. Bonds9

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 58075470) has the molecular formula C35H34ClF2N7O2 and a molecular weight of 658.15 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
PubChem CID58075470
Molecular FormulaC35H34ClF2N7O2
Molecular Weight658.15 g/mol
Exact Mass657.24
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1ccc(CN2CCc3c(nc(Nc4ccc(-n5cnc(Cl)c5)c(OC)c4)nc3N3CC[C@H](F)C3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C35H34ClF2N7O2/c1-46-27-10-3-22(4-11-27)18-43-16-14-28-32(33(43)23-5-7-24(37)8-6-23)41-35(42-34(28)44-15-13-25(38)19-44)40-26-9-12-29(30(17-26)47-2)45-20-31(36)39-21-45/h3-12,17,20-21,25,33H,13-16,18-19H2,1-2H3,(H,40,41,42)/t25-,33?/m0/s1
InChIKeyVGZCPTRKHPRIKD-CPMFFWQLSA-N
XLogP6.91
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.15
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (CID 58075470) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is COc1ccc(CN2CCc3c(nc(Nc4ccc(-n5cnc(Cl)c5)c(OC)c4)nc3N3CC[C@H](F)C3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is VGZCPTRKHPRIKD-CPMFFWQLSA-N. The full InChI is InChI=1S/C35H34ClF2N7O2/c1-46-27-10-3-22(4-11-27)18-43-16-14-28-32(33(43)23-5-7-24(37)8-6-23)41-35(42-34(28)44-15-13-25(38)19-44)40-26-9-12-29(30(17-26)47-2)45-20-31(36)39-21-45/h3-12,17,20-21,25,33H,13-16,18-19H2,1-2H3,(H,40,41,42)/t25-,33?/m0/s1.
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 658.15 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 58075470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).