Purfalcamine

C29H33FN8O — CID 24762166

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-fluorophenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESC1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=C4C(=NC(=N3)NC5CCC(CC5)N)N(C=N4)C6=CC(=CC=C6)F
InChIInChI=1S/C29H33FN8O/c30-20-5-4-6-24(17-20)38-18-32-25-26(35-29(36-27(25)38)34-23-13-9-21(31)10-14-23)33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H2,33,34,35,36)
InChIKeyKRCOMOOXOZSNAJ-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.70
Rot. Bonds6

About Purfalcamine

Purfalcamine (PubChem CID 24762166) has the molecular formula C29H33FN8O and a molecular weight of 528.60 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-fluorophenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound NamePurfalcamine
PubChem CID24762166
Molecular FormulaC29H33FN8O
Molecular Weight528.60 g/mol
Exact Mass528.28
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-fluorophenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESC1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=C4C(=NC(=N3)NC5CCC(CC5)N)N(C=N4)C6=CC(=CC=C6)F
InChIInChI=1S/C29H33FN8O/c30-20-5-4-6-24(17-20)38-18-32-25-26(35-29(36-27(25)38)34-23-13-9-21(31)10-14-23)33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H2,33,34,35,36)
InChIKeyKRCOMOOXOZSNAJ-UHFFFAOYSA-N
XLogP4.70
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity798

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Purfalcamine?
The IUPAC name of Purfalcamine (CID 24762166) is [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-fluorophenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for Purfalcamine?
The canonical SMILES for Purfalcamine is C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=C4C(=NC(=N3)NC5CCC(CC5)N)N(C=N4)C6=CC(=CC=C6)F.
What is the InChIKey of Purfalcamine?
The InChIKey is KRCOMOOXOZSNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O/c30-20-5-4-6-24(17-20)38-18-32-25-26(35-29(36-27(25)38)34-23-13-9-21(31)10-14-23)33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H2,33,34,35,36).
What are the key properties of Purfalcamine?
Purfalcamine has a molecular weight of 528.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Purfalcamine is sourced from PubChem (CID 24762166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).