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

C27H29N7O3 — CID 134137307

IUPACN-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(OCCCN5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C27H29N7O3/c1-2-25(35)30-21-5-3-6-22(17-21)34-19-29-24-18-28-27(32-26(24)34)31-20-7-9-23(10-8-20)37-14-4-11-33-12-15-36-16-13-33/h2-3,5-10,17-19H,1,4,11-16H2,(H,30,35)(H,28,31,32)
InChIKeyGRFLNJQUUYUWKX-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.78
Rot. Bonds10

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

N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 134137307) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
PubChem CID134137307
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC NameN-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(OCCCN5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C27H29N7O3/c1-2-25(35)30-21-5-3-6-22(17-21)34-19-29-24-18-28-27(32-26(24)34)31-20-7-9-23(10-8-20)37-14-4-11-33-12-15-36-16-13-33/h2-3,5-10,17-19H,1,4,11-16H2,(H,30,35)(H,28,31,32)
InChIKeyGRFLNJQUUYUWKX-UHFFFAOYSA-N
XLogP3.78
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide (CID 134137307) is N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(OCCCN5CCOCC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is GRFLNJQUUYUWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-2-25(35)30-21-5-3-6-22(17-21)34-19-29-24-18-28-27(32-26(24)34)31-20-7-9-23(10-8-20)37-14-4-11-33-12-15-36-16-13-33/h2-3,5-10,17-19H,1,4,11-16H2,(H,30,35)(H,28,31,32).
What are the key properties of N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 499.58 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134137307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).