4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one

C35H31F3N10O2 — CID 178172235

IUPAC4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one
SMILESCOc1ncnc(C2CC2)c1-c1ncnc(N(Cc2ccc3c(c2)CC[C@@H](C)n2cc(C(F)(F)F)nc2-3)Cc2n[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C35H31F3N10O2/c1-19-7-9-22-13-20(8-12-23(22)31-43-27(16-48(19)31)35(36,37)38)14-47(15-26-24-5-3-4-6-25(24)32(49)46-45-26)34-42-18-40-30(44-34)28-29(21-10-11-21)39-17-41-33(28)50-2/h3-6,8,12-13,16-19,21H,7,9-11,14-15H2,1-2H3,(H,46,49)/t19-/m1/s1
InChIKeyRYEUAOVSSWGPDB-LJQANCHMSA-N
MW680.70 g/mol
LogP6.05
Rot. Bonds8

About 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one

4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one (PubChem CID 178172235) has the molecular formula C35H31F3N10O2 and a molecular weight of 680.70 g/mol. Its IUPAC name is 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one
PubChem CID178172235
Molecular FormulaC35H31F3N10O2
Molecular Weight680.70 g/mol
Exact Mass680.26
IUPAC Name4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one
SMILESCOc1ncnc(C2CC2)c1-c1ncnc(N(Cc2ccc3c(c2)CC[C@@H](C)n2cc(C(F)(F)F)nc2-3)Cc2n[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C35H31F3N10O2/c1-19-7-9-22-13-20(8-12-23(22)31-43-27(16-48(19)31)35(36,37)38)14-47(15-26-24-5-3-4-6-25(24)32(49)46-45-26)34-42-18-40-30(44-34)28-29(21-10-11-21)39-17-41-33(28)50-2/h3-6,8,12-13,16-19,21H,7,9-11,14-15H2,1-2H3,(H,46,49)/t19-/m1/s1
InChIKeyRYEUAOVSSWGPDB-LJQANCHMSA-N
XLogP6.05
TPSA140.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one (CID 178172235) is 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one is COc1ncnc(C2CC2)c1-c1ncnc(N(Cc2ccc3c(c2)CC[C@@H](C)n2cc(C(F)(F)F)nc2-3)Cc2n[nH]c(=O)c3ccccc23)n1.
What is the InChIKey of 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one?
The InChIKey is RYEUAOVSSWGPDB-LJQANCHMSA-N. The full InChI is InChI=1S/C35H31F3N10O2/c1-19-7-9-22-13-20(8-12-23(22)31-43-27(16-48(19)31)35(36,37)38)14-47(15-26-24-5-3-4-6-25(24)32(49)46-45-26)34-42-18-40-30(44-34)28-29(21-10-11-21)39-17-41-33(28)50-2/h3-6,8,12-13,16-19,21H,7,9-11,14-15H2,1-2H3,(H,46,49)/t19-/m1/s1.
What are the key properties of 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one?
4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one has a molecular weight of 680.70 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 178172235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).