4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H25N5 — CID 86580359

IUPAC4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2c(-c3ccccc3)c(-c3ccccc3)[nH]c2n1
InChIInChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29)
InChIKeyFPNOXHURARDDEA-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.62
Rot. Bonds4

About 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 86580359) has the molecular formula C24H25N5 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID86580359
Molecular FormulaC24H25N5
Molecular Weight383.50 g/mol
Exact Mass383.21
IUPAC Name4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2c(-c3ccccc3)c(-c3ccccc3)[nH]c2n1
InChIInChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29)
InChIKeyFPNOXHURARDDEA-UHFFFAOYSA-N
XLogP5.62
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 86580359) is 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Nc1nc(NC2CCCCC2)c2c(-c3ccccc3)c(-c3ccccc3)[nH]c2n1.
What is the InChIKey of 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is FPNOXHURARDDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29).
What are the key properties of 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 383.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 86580359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).