4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide

C27H28N8O2 — CID 70654805

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccn5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C27H28N8O2/c1-34-14-16-35(17-15-34)22-11-7-20(8-12-22)26(36)30-25-18-23(32-33-25)19-5-9-21(10-6-19)29-27(37)31-24-4-2-3-13-28-24/h2-13,18H,14-17H2,1H3,(H2,28,29,31,37)(H2,30,32,33,36)
InChIKeySDKZHBFUPPRZJU-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.12
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 70654805) 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-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID70654805
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccn5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C27H28N8O2/c1-34-14-16-35(17-15-34)22-11-7-20(8-12-22)26(36)30-25-18-23(32-33-25)19-5-9-21(10-6-19)29-27(37)31-24-4-2-3-13-28-24/h2-13,18H,14-17H2,1H3,(H2,28,29,31,37)(H2,30,32,33,36)
InChIKeySDKZHBFUPPRZJU-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

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Gpd-1116
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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
N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162650418
(5,11-Dihydro-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-[4-(3-methyl-pyrazol-1-yl)-2-trifluoromethyl-phenyl]-methanone
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide (CID 70654805) is 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccn5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is SDKZHBFUPPRZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-34-14-16-35(17-15-34)22-11-7-20(8-12-22)26(36)30-25-18-23(32-33-25)19-5-9-21(10-6-19)29-27(37)31-24-4-2-3-13-28-24/h2-13,18H,14-17H2,1H3,(H2,28,29,31,37)(H2,30,32,33,36).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[4-(pyridin-2-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-2-ylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 70654805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).