2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone

C29H29F2N7O — CID 157401714

IUPAC2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C29H29F2N7O/c30-22-7-8-23(24(31)16-22)26(39)15-19-1-3-20(4-2-19)18-37-11-13-38(14-12-37)29-32-10-9-27(34-29)33-28-17-25(35-36-28)21-5-6-21/h1-4,7-10,16-17,21H,5-6,11-15,18H2,(H2,32,33,34,35,36)
InChIKeyBNGAUEKFKOXPOZ-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.85
Rot. Bonds9

About 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone

2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone (PubChem CID 157401714) has the molecular formula C29H29F2N7O and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone
PubChem CID157401714
Molecular FormulaC29H29F2N7O
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C29H29F2N7O/c30-22-7-8-23(24(31)16-22)26(39)15-19-1-3-20(4-2-19)18-37-11-13-38(14-12-37)29-32-10-9-27(34-29)33-28-17-25(35-36-28)21-5-6-21/h1-4,7-10,16-17,21H,5-6,11-15,18H2,(H2,32,33,34,35,36)
InChIKeyBNGAUEKFKOXPOZ-UHFFFAOYSA-N
XLogP4.85
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone with MolForge

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Related Compounds

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide
CID 122525786
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 122525788
N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 122525754
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525743
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 122525749
2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 170131198
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 162002433
N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525738
2-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 169170191
tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901667
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
CID 163203727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone?
The IUPAC name of 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone (CID 157401714) is 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone is O=C(Cc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1)c1ccc(F)cc1F.
What is the InChIKey of 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone?
The InChIKey is BNGAUEKFKOXPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O/c30-22-7-8-23(24(31)16-22)26(39)15-19-1-3-20(4-2-19)18-37-11-13-38(14-12-37)29-32-10-9-27(34-29)33-28-17-25(35-36-28)21-5-6-21/h1-4,7-10,16-17,21H,5-6,11-15,18H2,(H2,32,33,34,35,36).
What are the key properties of 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone?
2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone has a molecular weight of 529.60 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 157401714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).