N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide

C24H23N7O2 — CID 122475292

IUPACN-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C24H23N7O2/c1-2-22(32)27-18-4-3-5-20(14-18)31-16-26-21-15-25-24(29-23(21)31)28-17-6-8-19(9-7-17)30-10-12-33-13-11-30/h2-9,14-16H,1,10-13H2,(H,27,32)(H,25,28,29)
InChIKeyKOZKKZPAUPZHEL-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.52
Rot. Bonds6

About N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide

N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide (PubChem CID 122475292) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
PubChem CID122475292
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC NameN-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C24H23N7O2/c1-2-22(32)27-18-4-3-5-20(14-18)31-16-26-21-15-25-24(29-23(21)31)28-17-6-8-19(9-7-17)30-10-12-33-13-11-30/h2-9,14-16H,1,10-13H2,(H,27,32)(H,25,28,29)
InChIKeyKOZKKZPAUPZHEL-UHFFFAOYSA-N
XLogP3.52
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide (CID 122475292) is N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is KOZKKZPAUPZHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-2-22(32)27-18-4-3-5-20(14-18)31-16-26-21-15-25-24(29-23(21)31)28-17-6-8-19(9-7-17)30-10-12-33-13-11-30/h2-9,14-16H,1,10-13H2,(H,27,32)(H,25,28,29).
What are the key properties of N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 441.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).