N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C28H39N5 — CID 126513685

IUPACN-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C28H39N5/c1-2-3-18-29-28-30-19-25-26(20-33(27(25)32-28)24-12-8-5-9-13-24)21-14-16-23(17-15-21)31-22-10-6-4-7-11-22/h14-17,19-20,22,24,31H,2-13,18H2,1H3,(H,29,30,32)
InChIKeyXLCCNAZCNDHDRP-UHFFFAOYSA-N
MW445.66 g/mol
LogP7.56
Rot. Bonds8

About N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 126513685) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID126513685
Molecular FormulaC28H39N5
Molecular Weight445.66 g/mol
Exact Mass445.32
IUPAC NameN-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C28H39N5/c1-2-3-18-29-28-30-19-25-26(20-33(27(25)32-28)24-12-8-5-9-13-24)21-14-16-23(17-15-21)31-22-10-6-4-7-11-22/h14-17,19-20,22,24,31H,2-13,18H2,1H3,(H,29,30,32)
InChIKeyXLCCNAZCNDHDRP-UHFFFAOYSA-N
XLogP7.56
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 126513685) is N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is CCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCCCC3)c2n1.
What is the InChIKey of N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is XLCCNAZCNDHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5/c1-2-3-18-29-28-30-19-25-26(20-33(27(25)32-28)24-12-8-5-9-13-24)21-14-16-23(17-15-21)31-22-10-6-4-7-11-22/h14-17,19-20,22,24,31H,2-13,18H2,1H3,(H,29,30,32).
What are the key properties of N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 445.66 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 126513685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).