4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine

C21H31N5 — CID 140891300

IUPAC4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine
SMILESCn1ncc(-c2ccnc(CC3CCC(N)CC3)n2)c1CC1CCCC1
InChIInChI=1S/C21H31N5/c1-26-20(12-15-4-2-3-5-15)18(14-24-26)19-10-11-23-21(25-19)13-16-6-8-17(22)9-7-16/h10-11,14-17H,2-9,12-13,22H2,1H3
InChIKeyWXQCXIVBPHBIPL-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.67
Rot. Bonds5

About 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine

4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine (PubChem CID 140891300) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine
PubChem CID140891300
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine
SMILESCn1ncc(-c2ccnc(CC3CCC(N)CC3)n2)c1CC1CCCC1
InChIInChI=1S/C21H31N5/c1-26-20(12-15-4-2-3-5-15)18(14-24-26)19-10-11-23-21(25-19)13-16-6-8-17(22)9-7-16/h10-11,14-17H,2-9,12-13,22H2,1H3
InChIKeyWXQCXIVBPHBIPL-UHFFFAOYSA-N
XLogP3.67
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine (CID 140891300) is 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine is Cn1ncc(-c2ccnc(CC3CCC(N)CC3)n2)c1CC1CCCC1.
What is the InChIKey of 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
The InChIKey is WXQCXIVBPHBIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-26-20(12-15-4-2-3-5-15)18(14-24-26)19-10-11-23-21(25-19)13-16-6-8-17(22)9-7-16/h10-11,14-17H,2-9,12-13,22H2,1H3.
What are the key properties of 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine has a molecular weight of 353.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(cyclopentylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 140891300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).