4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine

C27H30N6O — CID 68570450

IUPAC4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2[nH]ncc2-c2ccnc(Nc3cccc(OC(C)C4CCNCC4)c3)n2)cc1
InChIInChI=1S/C27H30N6O/c1-18-6-8-21(9-7-18)26-24(17-30-33-26)25-12-15-29-27(32-25)31-22-4-3-5-23(16-22)34-19(2)20-10-13-28-14-11-20/h3-9,12,15-17,19-20,28H,10-11,13-14H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyUWOSYPHRVOVWCG-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.35
Rot. Bonds7

About 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine

4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 68570450) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID68570450
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2[nH]ncc2-c2ccnc(Nc3cccc(OC(C)C4CCNCC4)c3)n2)cc1
InChIInChI=1S/C27H30N6O/c1-18-6-8-21(9-7-18)26-24(17-30-33-26)25-12-15-29-27(32-25)31-22-4-3-5-23(16-22)34-19(2)20-10-13-28-14-11-20/h3-9,12,15-17,19-20,28H,10-11,13-14H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyUWOSYPHRVOVWCG-UHFFFAOYSA-N
XLogP5.35
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141081137
[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
1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 68566343
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylpyrimidin-2-amine
CID 22037701
N-[4-(3-propan-2-yloxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 67451522
4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
CID 68568004
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10321920
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 146222644
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10365285
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10457588

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine (CID 68570450) is 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine is Cc1ccc(-c2[nH]ncc2-c2ccnc(Nc3cccc(OC(C)C4CCNCC4)c3)n2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is UWOSYPHRVOVWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-18-6-8-21(9-7-18)26-24(17-30-33-26)25-12-15-29-27(32-25)31-22-4-3-5-23(16-22)34-19(2)20-10-13-28-14-11-20/h3-9,12,15-17,19-20,28H,10-11,13-14H2,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine?
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 454.58 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 68570450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).