1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine

C23H35ClN6 — CID 150951571

IUPAC1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine
SMILESCCCCCNC1CCC(N)(c2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1
InChIInChI=1S/C23H35ClN6/c1-3-4-5-12-26-17-8-10-23(25,11-9-17)22-27-15-19(24)21(29-22)18-14-28-30(2)20(18)13-16-6-7-16/h14-17,26H,3-13,25H2,1-2H3
InChIKeyLKFBZKWOLXROCM-UHFFFAOYSA-N
MW431.03 g/mol
LogP4.36
Rot. Bonds9

About 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine

1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine (PubChem CID 150951571) has the molecular formula C23H35ClN6 and a molecular weight of 431.03 g/mol. Its IUPAC name is 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine
PubChem CID150951571
Molecular FormulaC23H35ClN6
Molecular Weight431.03 g/mol
Exact Mass430.26
IUPAC Name1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine
SMILESCCCCCNC1CCC(N)(c2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1
InChIInChI=1S/C23H35ClN6/c1-3-4-5-12-26-17-8-10-23(25,11-9-17)22-27-15-19(24)21(29-22)18-14-28-30(2)20(18)13-16-6-7-16/h14-17,26H,3-13,25H2,1-2H3
InChIKeyLKFBZKWOLXROCM-UHFFFAOYSA-N
XLogP4.36
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.03
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine?
The IUPAC name of 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine (CID 150951571) is 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine?
The canonical SMILES for 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine is CCCCCNC1CCC(N)(c2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1.
What is the InChIKey of 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine?
The InChIKey is LKFBZKWOLXROCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN6/c1-3-4-5-12-26-17-8-10-23(25,11-9-17)22-27-15-19(24)21(29-22)18-14-28-30(2)20(18)13-16-6-7-16/h14-17,26H,3-13,25H2,1-2H3.
What are the key properties of 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine?
1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine has a molecular weight of 431.03 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine is sourced from PubChem (CID 150951571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).