N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide

C29H31FN8O — CID 122525786

IUPACN-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1cc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)ccc1NC(=O)c1ccccc1F
InChIInChI=1S/C29H31FN8O/c1-19-16-20(6-9-24(19)32-28(39)22-4-2-3-5-23(22)30)18-37-12-14-38(15-13-37)29-31-11-10-26(34-29)33-27-17-25(35-36-27)21-7-8-21/h2-6,9-11,16-17,21H,7-8,12-15,18H2,1H3,(H,32,39)(H2,31,33,34,35,36)
InChIKeyFZBUZXKKQWMLFX-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.84
Rot. Bonds8

About N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide (PubChem CID 122525786) has the molecular formula C29H31FN8O and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide
PubChem CID122525786
Molecular FormulaC29H31FN8O
Molecular Weight526.62 g/mol
Exact Mass526.26
IUPAC NameN-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1cc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)ccc1NC(=O)c1ccccc1F
InChIInChI=1S/C29H31FN8O/c1-19-16-20(6-9-24(19)32-28(39)22-4-2-3-5-23(22)30)18-37-12-14-38(15-13-37)29-31-11-10-26(34-29)33-27-17-25(35-36-27)21-7-8-21/h2-6,9-11,16-17,21H,7-8,12-15,18H2,1H3,(H,32,39)(H2,31,33,34,35,36)
InChIKeyFZBUZXKKQWMLFX-UHFFFAOYSA-N
XLogP4.84
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525738
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
N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-2-methylbenzamide
CID 134796384
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
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 162002433
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidin-4-amine
CID 169160087
N-(2,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898510
2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 170131198

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide (CID 122525786) is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide is Cc1cc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)ccc1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide?
The InChIKey is FZBUZXKKQWMLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O/c1-19-16-20(6-9-24(19)32-28(39)22-4-2-3-5-23(22)30)18-37-12-14-38(15-13-37)29-31-11-10-26(34-29)33-27-17-25(35-36-27)21-7-8-21/h2-6,9-11,16-17,21H,7-8,12-15,18H2,1H3,(H,32,39)(H2,31,33,34,35,36).
What are the key properties of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide?
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide has a molecular weight of 526.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 122525786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).