[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

C52H54ClN13O2 — CID 87501626

IUPAC[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
SMILESCN1CCN(C(=O)c2cccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)c2)CC1.Cc1ccc(-c2[nH]ncc2-c2ccnc(Nc3cccc(OCC4CCN(C)CC4)c3)n2)cc1
InChIInChI=1S/C27H30N6O.C25H24ClN7O/c1-19-6-8-21(9-7-19)26-24(17-29-32-26)25-10-13-28-27(31-25)30-22-4-3-5-23(16-22)34-18-20-11-14-33(2)15-12-20;1-32-11-13-33(14-12-32)24(34)18-3-2-4-20(15-18)29-25-27-10-9-22(30-25)21-16-28-31-23(21)17-5-7-19(26)8-6-17/h3-10,13,16-17,20H,11-12,14-15,18H2,1-2H3,(H,29,32)(H,28,30,31);2-10,15-16H,11-14H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyNFEWQMAGNXAGPV-UHFFFAOYSA-N
MW928.55 g/mol
LogP9.62
Rot. Bonds12

About [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

[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 (PubChem CID 87501626) has the molecular formula C52H54ClN13O2 and a molecular weight of 928.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87501626
Molecular FormulaC52H54ClN13O2
Molecular Weight928.55 g/mol
Exact Mass927.42
IUPAC Name[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
SMILESCN1CCN(C(=O)c2cccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)c2)CC1.Cc1ccc(-c2[nH]ncc2-c2ccnc(Nc3cccc(OCC4CCN(C)CC4)c3)n2)cc1
InChIInChI=1S/C27H30N6O.C25H24ClN7O/c1-19-6-8-21(9-7-19)26-24(17-29-32-26)25-10-13-28-27(31-25)30-22-4-3-5-23(16-22)34-18-20-11-14-33(2)15-12-20;1-32-11-13-33(14-12-32)24(34)18-3-2-4-20(15-18)29-25-27-10-9-22(30-25)21-16-28-31-23(21)17-5-7-19(26)8-6-17/h3-10,13,16-17,20H,11-12,14-15,18H2,1-2H3,(H,29,32)(H,28,30,31);2-10,15-16H,11-14H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyNFEWQMAGNXAGPV-UHFFFAOYSA-N
XLogP9.62
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.55
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
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4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine
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4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 68566343
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10457588
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CID 24877098
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141081137
4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
CID 68568004
[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 170970809
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1CCN(C(=O)c2cccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)c2)CC1.Cc1ccc(-c2[nH]ncc2-c2ccnc(Nc3cccc(OCC4CCN(C)CC4)c3)n2)cc1.
What is the InChIKey of [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?
The InChIKey is NFEWQMAGNXAGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O.C25H24ClN7O/c1-19-6-8-21(9-7-19)26-24(17-29-32-26)25-10-13-28-27(31-25)30-22-4-3-5-23(16-22)34-18-20-11-14-33(2)15-12-20;1-32-11-13-33(14-12-32)24(34)18-3-2-4-20(15-18)29-25-27-10-9-22(30-25)21-16-28-31-23(21)17-5-7-19(26)8-6-17/h3-10,13,16-17,20H,11-12,14-15,18H2,1-2H3,(H,29,32)(H,28,30,31);2-10,15-16H,11-14H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of [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?
[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 has a molecular weight of 928.55 g/mol, XLogP of 9.62, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87501626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).