N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide

C29H34F2N6O2 — CID 138551314

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)cc(C)c1F
InChIInChI=1S/C29H34F2N6O2/c1-18-11-21(12-19(2)27(18)31)28(38)34-25-13-23(22-15-32-29(33-16-22)36-7-9-39-10-8-36)24(30)14-26(25)37-6-5-35(4)20(3)17-37/h11-16,20H,5-10,17H2,1-4H3,(H,34,38)/t20-/m0/s1
InChIKeyQTPUIDDNZCGPCD-FQEVSTJZSA-N
MW536.63 g/mol
LogP4.27
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide (PubChem CID 138551314) has the molecular formula C29H34F2N6O2 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
PubChem CID138551314
Molecular FormulaC29H34F2N6O2
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)cc(C)c1F
InChIInChI=1S/C29H34F2N6O2/c1-18-11-21(12-19(2)27(18)31)28(38)34-25-13-23(22-15-32-29(33-16-22)36-7-9-39-10-8-36)24(30)14-26(25)37-6-5-35(4)20(3)17-37/h11-16,20H,5-10,17H2,1-4H3,(H,34,38)/t20-/m0/s1
InChIKeyQTPUIDDNZCGPCD-FQEVSTJZSA-N
XLogP4.27
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542266
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 138551329
5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137377077
4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide
CID 161383830
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide
CID 137377064
3-ethyl-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 138551535
3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542054
2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
CID 137376878
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541784
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138551493
N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138551474
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138551333

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide (CID 138551314) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide is Cc1cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)cc(C)c1F.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
The InChIKey is QTPUIDDNZCGPCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34F2N6O2/c1-18-11-21(12-19(2)27(18)31)28(38)34-25-13-23(22-15-32-29(33-16-22)36-7-9-39-10-8-36)24(30)14-26(25)37-6-5-35(4)20(3)17-37/h11-16,20H,5-10,17H2,1-4H3,(H,34,38)/t20-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide has a molecular weight of 536.63 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide is sourced from PubChem (CID 138551314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).