1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine

C24H34ClN7 — CID 154410000

IUPAC1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(Cl)cc3)C3CCCC3)n2)C1
InChIInChI=1S/C24H34ClN7/c1-3-31-14-6-7-19(16-31)28-22-15-17(2)27-24(29-22)30-23(26)32(20-8-4-5-9-20)21-12-10-18(25)11-13-21/h10-13,15,19-20H,3-9,14,16H2,1-2H3,(H3,26,27,28,29,30)
InChIKeyNMHPKPPQNLVZNA-UHFFFAOYSA-N
MW456.04 g/mol
LogP4.73
Rot. Bonds6

About 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine

1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine (PubChem CID 154410000) has the molecular formula C24H34ClN7 and a molecular weight of 456.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine
PubChem CID154410000
Molecular FormulaC24H34ClN7
Molecular Weight456.04 g/mol
Exact Mass455.26
IUPAC Name1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(Cl)cc3)C3CCCC3)n2)C1
InChIInChI=1S/C24H34ClN7/c1-3-31-14-6-7-19(16-31)28-22-15-17(2)27-24(29-22)30-23(26)32(20-8-4-5-9-20)21-12-10-18(25)11-13-21/h10-13,15,19-20H,3-9,14,16H2,1-2H3,(H3,26,27,28,29,30)
InChIKeyNMHPKPPQNLVZNA-UHFFFAOYSA-N
XLogP4.73
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.04
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine (CID 154410000) is 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine is CCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(Cl)cc3)C3CCCC3)n2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine?
The InChIKey is NMHPKPPQNLVZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN7/c1-3-31-14-6-7-19(16-31)28-22-15-17(2)27-24(29-22)30-23(26)32(20-8-4-5-9-20)21-12-10-18(25)11-13-21/h10-13,15,19-20H,3-9,14,16H2,1-2H3,(H3,26,27,28,29,30).
What are the key properties of 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine?
1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine has a molecular weight of 456.04 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine is sourced from PubChem (CID 154410000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).