4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine

C27H28ClN5 — CID 10253608

IUPAC4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine
SMILESC[C@@H](NC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)c1ccccc1
InChIInChI=1S/C27H28ClN5/c1-18(19-5-3-2-4-6-19)31-23-13-9-21(10-14-23)27-25(24-15-16-29-17-30-24)26(32-33-27)20-7-11-22(28)12-8-20/h2-8,11-12,15-18,21,23,31H,9-10,13-14H2,1H3,(H,32,33)/t18-,21?,23?/m1/s1
InChIKeyPEJUNAOPHIFFEN-FBHNJWQJSA-N
MW458.01 g/mol
LogP6.56
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine

4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine (PubChem CID 10253608) has the molecular formula C27H28ClN5 and a molecular weight of 458.01 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine
PubChem CID10253608
Molecular FormulaC27H28ClN5
Molecular Weight458.01 g/mol
Exact Mass457.20
IUPAC Name4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine
SMILESC[C@@H](NC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)c1ccccc1
InChIInChI=1S/C27H28ClN5/c1-18(19-5-3-2-4-6-19)31-23-13-9-21(10-14-23)27-25(24-15-16-29-17-30-24)26(32-33-27)20-7-11-22(28)12-8-20/h2-8,11-12,15-18,21,23,31H,9-10,13-14H2,1H3,(H,32,33)/t18-,21?,23?/m1/s1
InChIKeyPEJUNAOPHIFFEN-FBHNJWQJSA-N
XLogP6.56
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 49765254
CID 49765254
CID 6539424
CID 6539424
CID 6539426
CID 6539426
CID 9842184
CID 9842184
CID 22037576
CID 22037576
CID 24949091
CID 24949091
CID 24949248
CID 24949248
CID 49800099
CID 49800099
CID 49800100
CID 49800100
CID 164625671
CID 164625671
CID 53497458
CID 53497458
CID 3266722
CID 3266722

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine?
The IUPAC name of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine (CID 10253608) is 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine is C[C@@H](NC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)c1ccccc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine?
The InChIKey is PEJUNAOPHIFFEN-FBHNJWQJSA-N. The full InChI is InChI=1S/C27H28ClN5/c1-18(19-5-3-2-4-6-19)31-23-13-9-21(10-14-23)27-25(24-15-16-29-17-30-24)26(32-33-27)20-7-11-22(28)12-8-20/h2-8,11-12,15-18,21,23,31H,9-10,13-14H2,1H3,(H,32,33)/t18-,21?,23?/m1/s1.
What are the key properties of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine?
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine has a molecular weight of 458.01 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-phenylethyl]cyclohexan-1-amine is sourced from PubChem (CID 10253608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).