4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C21H27N7 — CID 142748469

IUPAC4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCn1cc(-c2cnc(NCCc3ccncc3)nc2NC2CCCCC2)cn1
InChIInChI=1S/C21H27N7/c1-28-15-17(13-25-28)19-14-24-21(23-12-9-16-7-10-22-11-8-16)27-20(19)26-18-5-3-2-4-6-18/h7-8,10-11,13-15,18H,2-6,9,12H2,1H3,(H2,23,24,26,27)
InChIKeyINIQLLFRTYKUFI-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.67
Rot. Bonds7

About 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 142748469) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID142748469
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCn1cc(-c2cnc(NCCc3ccncc3)nc2NC2CCCCC2)cn1
InChIInChI=1S/C21H27N7/c1-28-15-17(13-25-28)19-14-24-21(23-12-9-16-7-10-22-11-8-16)27-20(19)26-18-5-3-2-4-6-18/h7-8,10-11,13-15,18H,2-6,9,12H2,1H3,(H2,23,24,26,27)
InChIKeyINIQLLFRTYKUFI-UHFFFAOYSA-N
XLogP3.67
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 142748469) is 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is Cn1cc(-c2cnc(NCCc3ccncc3)nc2NC2CCCCC2)cn1.
What is the InChIKey of 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is INIQLLFRTYKUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-28-15-17(13-25-28)19-14-24-21(23-12-9-16-7-10-22-11-8-16)27-20(19)26-18-5-3-2-4-6-18/h7-8,10-11,13-15,18H,2-6,9,12H2,1H3,(H2,23,24,26,27).
What are the key properties of 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 377.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-5-(1-methylpyrazol-4-yl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142748469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).