4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide

C27H28N8O2 — CID 71658863

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cccnc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C27H28N8O2/c1-34-13-15-35(16-14-34)23-10-6-20(7-11-23)26(36)31-25-17-24(32-33-25)19-4-8-21(9-5-19)29-27(37)30-22-3-2-12-28-18-22/h2-12,17-18H,13-16H2,1H3,(H2,29,30,37)(H2,31,32,33,36)
InChIKeyFDDALZCZBKBAAT-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.12
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 71658863) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID71658863
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cccnc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C27H28N8O2/c1-34-13-15-35(16-14-34)23-10-6-20(7-11-23)26(36)31-25-17-24(32-33-25)19-4-8-21(9-5-19)29-27(37)30-22-3-2-12-28-18-22/h2-12,17-18H,13-16H2,1H3,(H2,29,30,37)(H2,31,32,33,36)
InChIKeyFDDALZCZBKBAAT-UHFFFAOYSA-N
XLogP4.12
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Gpd-1116
CID 9841417
Dipyridodiazepinone deriv. 52
CID 463572
(4-((6-(1H-pyrazol-3-ylamino)pyridin-2-yl)methyl)piperazin-1-yl)(2-fluoro-3-(trifluoromethyl)phenyl)methanone
CID 11705035
2-[2-[(1-Methylpyrazol-3-yl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
CID 46901543
3-ethyl-5-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-4-one
CID 71253681
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
(5,11-Dihydro-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-[2-fluoro-4-(3-methyl-pyrazol-1-yl)-phenyl]-methanone
CID 9887157
Phenyl-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10499712
Pyridine-2-carboxylic acid (2,5-diphenyl-2H-pyrazol-3-yl)-amide
CID 11405070
2-(Methyl-4-pyridine)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11681507
2-(Methyl-3-pyridine)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11716968
5-(4-Fluorophenyl)-3-phenylacetylamino-4-(4-pyridyl)pyrazole
CID 15513074

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide (CID 71658863) is 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cccnc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is FDDALZCZBKBAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-34-13-15-35(16-14-34)23-10-6-20(7-11-23)26(36)31-25-17-24(32-33-25)19-4-8-21(9-5-19)29-27(37)30-22-3-2-12-28-18-22/h2-12,17-18H,13-16H2,1H3,(H2,29,30,37)(H2,31,32,33,36).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 496.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-3-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 71658863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).