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

C24H29FN8O2 — CID 138551329

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2ccn[nH]2)CCN1C
InChIInChI=1S/C24H29FN8O2/c1-16-15-33(6-5-31(16)2)22-12-19(25)18(11-21(22)29-23(34)20-3-4-28-30-20)17-13-26-24(27-14-17)32-7-9-35-10-8-32/h3-4,11-14,16H,5-10,15H2,1-2H3,(H,28,30)(H,29,34)/t16-/m0/s1
InChIKeyHSERILGIBDJTFV-INIZCTEOSA-N
MW480.55 g/mol
LogP2.23
Rot. Bonds5

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 138551329) has the molecular formula C24H29FN8O2 and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID138551329
Molecular FormulaC24H29FN8O2
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2ccn[nH]2)CCN1C
InChIInChI=1S/C24H29FN8O2/c1-16-15-33(6-5-31(16)2)22-12-19(25)18(11-21(22)29-23(34)20-3-4-28-30-20)17-13-26-24(27-14-17)32-7-9-35-10-8-32/h3-4,11-14,16H,5-10,15H2,1-2H3,(H,28,30)(H,29,34)/t16-/m0/s1
InChIKeyHSERILGIBDJTFV-INIZCTEOSA-N
XLogP2.23
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542266
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
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-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138541787
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-[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
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-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541682

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]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide (CID 138551329) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2ccn[nH]2)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is HSERILGIBDJTFV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29FN8O2/c1-16-15-33(6-5-31(16)2)22-12-19(25)18(11-21(22)29-23(34)20-3-4-28-30-20)17-13-26-24(27-14-17)32-7-9-35-10-8-32/h3-4,11-14,16H,5-10,15H2,1-2H3,(H,28,30)(H,29,34)/t16-/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]-1H-pyrazole-5-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 138551329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).