N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine

C26H37N5 — CID 70207356

IUPACN-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine
SMILESCNC1CCCCC1.c1ccc(-c2cc3c(NCC4CCCCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C19H22N4.C7H15N/c1-3-7-14(8-4-1)12-20-18-16-11-17(15-9-5-2-6-10-15)23-19(16)22-13-21-18;1-8-7-5-3-2-4-6-7/h2,5-6,9-11,13-14H,1,3-4,7-8,12H2,(H2,20,21,22,23);7-8H,2-6H2,1H3
InChIKeyXYEKAPZRSZEBRD-UHFFFAOYSA-N
MW419.62 g/mol
LogP6.16
Rot. Bonds5

About N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine

N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine (PubChem CID 70207356) has the molecular formula C26H37N5 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine
PubChem CID70207356
Molecular FormulaC26H37N5
Molecular Weight419.62 g/mol
Exact Mass419.30
IUPAC NameN-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine
SMILESCNC1CCCCC1.c1ccc(-c2cc3c(NCC4CCCCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C19H22N4.C7H15N/c1-3-7-14(8-4-1)12-20-18-16-11-17(15-9-5-2-6-10-15)23-19(16)22-13-21-18;1-8-7-5-3-2-4-6-7/h2,5-6,9-11,13-14H,1,3-4,7-8,12H2,(H2,20,21,22,23);7-8H,2-6H2,1H3
InChIKeyXYEKAPZRSZEBRD-UHFFFAOYSA-N
XLogP6.16
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine?
The IUPAC name of N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine (CID 70207356) is N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine?
The canonical SMILES for N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine is CNC1CCCCC1.c1ccc(-c2cc3c(NCC4CCCCC4)ncnc3[nH]2)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine?
The InChIKey is XYEKAPZRSZEBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4.C7H15N/c1-3-7-14(8-4-1)12-20-18-16-11-17(15-9-5-2-6-10-15)23-19(16)22-13-21-18;1-8-7-5-3-2-4-6-7/h2,5-6,9-11,13-14H,1,3-4,7-8,12H2,(H2,20,21,22,23);7-8H,2-6H2,1H3.
What are the key properties of N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine?
N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine has a molecular weight of 419.62 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylcyclohexanamine is sourced from PubChem (CID 70207356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).