(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone

C32H31N7O2 — CID 11376226

IUPAC(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn[nH]c4-c4cccc(OCc5ccccc5)c4)n3)cc2)CC1
InChIInChI=1S/C32H31N7O2/c1-38-16-18-39(19-17-38)31(40)24-10-12-26(13-11-24)35-32-33-15-14-29(36-32)28-21-34-37-30(28)25-8-5-9-27(20-25)41-22-23-6-3-2-4-7-23/h2-15,20-21H,16-19,22H2,1H3,(H,34,37)(H,33,35,36)
InChIKeyFCPVYUHDPYOVGJ-UHFFFAOYSA-N
MW545.65 g/mol
LogP5.24
Rot. Bonds8

About (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 11376226) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID11376226
Molecular FormulaC32H31N7O2
Molecular Weight545.65 g/mol
Exact Mass545.25
IUPAC Name(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn[nH]c4-c4cccc(OCc5ccccc5)c4)n3)cc2)CC1
InChIInChI=1S/C32H31N7O2/c1-38-16-18-39(19-17-38)31(40)24-10-12-26(13-11-24)35-32-33-15-14-29(36-32)28-21-34-37-30(28)25-8-5-9-27(20-25)41-22-23-6-3-2-4-7-23/h2-15,20-21H,16-19,22H2,1H3,(H,34,37)(H,33,35,36)
InChIKeyFCPVYUHDPYOVGJ-UHFFFAOYSA-N
XLogP5.24
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
[3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
CID 87501626
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 91258060
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 58716591
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 177374960
4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
CID 171348183
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone (CID 11376226) is (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn[nH]c4-c4cccc(OCc5ccccc5)c4)n3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is FCPVYUHDPYOVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-38-16-18-39(19-17-38)31(40)24-10-12-26(13-11-24)35-32-33-15-14-29(36-32)28-21-34-37-30(28)25-8-5-9-27(20-25)41-22-23-6-3-2-4-7-23/h2-15,20-21H,16-19,22H2,1H3,(H,34,37)(H,33,35,36).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 545.65 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 11376226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).