(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C27H34F4N6O — CID 70309551

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CCN(C)CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C27H34F4N6O/c1-18-3-6-23-24(18)25(33-17-32-23)36-11-13-37(14-12-36)26(38)20(16-35-9-7-34(2)8-10-35)19-4-5-21(22(28)15-19)27(29,30)31/h4-5,15,17-18,20H,3,6-14,16H2,1-2H3/t18-,20?/m1/s1
InChIKeyGFQDAVQVHZPQJY-QSVWIEALSA-N
MW534.60 g/mol
LogP3.36
Rot. Bonds5

About (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 70309551) has the molecular formula C27H34F4N6O and a molecular weight of 534.60 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID70309551
Molecular FormulaC27H34F4N6O
Molecular Weight534.60 g/mol
Exact Mass534.27
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CCN(C)CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C27H34F4N6O/c1-18-3-6-23-24(18)25(33-17-32-23)36-11-13-37(14-12-36)26(38)20(16-35-9-7-34(2)8-10-35)19-4-5-21(22(28)15-19)27(29,30)31/h4-5,15,17-18,20H,3,6-14,16H2,1-2H3/t18-,20?/m1/s1
InChIKeyGFQDAVQVHZPQJY-QSVWIEALSA-N
XLogP3.36
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 70309551) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CCN(C)CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is GFQDAVQVHZPQJY-QSVWIEALSA-N. The full InChI is InChI=1S/C27H34F4N6O/c1-18-3-6-23-24(18)25(33-17-32-23)36-11-13-37(14-12-36)26(38)20(16-35-9-7-34(2)8-10-35)19-4-5-21(22(28)15-19)27(29,30)31/h4-5,15,17-18,20H,3,6-14,16H2,1-2H3/t18-,20?/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 534.60 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 70309551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).