3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide

C27H29Cl2FN6O2 — CID 138542054

IUPAC3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
SMILESCN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C27H29Cl2FN6O2/c1-34(2)21-3-4-36(16-21)25-13-23(30)22(18-14-31-27(32-15-18)35-5-7-38-8-6-35)12-24(25)33-26(37)17-9-19(28)11-20(29)10-17/h9-15,21H,3-8,16H2,1-2H3,(H,33,37)
InChIKeyNSHJMTHDTWJICB-UHFFFAOYSA-N
MW559.47 g/mol
LogP4.82
Rot. Bonds6

About 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide

3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide (PubChem CID 138542054) has the molecular formula C27H29Cl2FN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
PubChem CID138542054
Molecular FormulaC27H29Cl2FN6O2
Molecular Weight559.47 g/mol
Exact Mass558.17
IUPAC Name3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
SMILESCN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C27H29Cl2FN6O2/c1-34(2)21-3-4-36(16-21)25-13-23(30)22(18-14-31-27(32-15-18)35-5-7-38-8-6-35)12-24(25)33-26(37)17-9-19(28)11-20(29)10-17/h9-15,21H,3-8,16H2,1-2H3,(H,33,37)
InChIKeyNSHJMTHDTWJICB-UHFFFAOYSA-N
XLogP4.82
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 145359978
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
4-(difluoromethyl)-N-[4-fluoro-2-[3-[methyl(propyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 145360016
2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542266
N-[4-fluoro-2-[(3R)-3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541694
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
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide
CID 137377064
N-[4-fluoro-2-[(3R)-3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608157
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
N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608155
[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
CID 145360108

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide (CID 138542054) is 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide is CN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
The InChIKey is NSHJMTHDTWJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN6O2/c1-34(2)21-3-4-36(16-21)25-13-23(30)22(18-14-31-27(32-15-18)35-5-7-38-8-6-35)12-24(25)33-26(37)17-9-19(28)11-20(29)10-17/h9-15,21H,3-8,16H2,1-2H3,(H,33,37).
What are the key properties of 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide has a molecular weight of 559.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide is sourced from PubChem (CID 138542054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).