N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide

C30H30N6O4 — CID 166627409

IUPACN-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(C)=O)c4)nc32)c1
InChIInChI=1S/C30H30N6O4/c1-3-26(38)32-21-11-7-13-23(15-21)36-28-25(34-27(29(36)39)20-9-5-4-6-10-20)17-31-30(35-28)33-22-12-8-14-24(16-22)40-18-19(2)37/h3,7-8,11-17,20H,1,4-6,9-10,18H2,2H3,(H,32,38)(H,31,33,35)
InChIKeyIRALRETVHOBPON-UHFFFAOYSA-N
MW538.61 g/mol
LogP5.06
Rot. Bonds9

About N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide

N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 166627409) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide
PubChem CID166627409
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC NameN-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(C)=O)c4)nc32)c1
InChIInChI=1S/C30H30N6O4/c1-3-26(38)32-21-11-7-13-23(15-21)36-28-25(34-27(29(36)39)20-9-5-4-6-10-20)17-31-30(35-28)33-22-12-8-14-24(16-22)40-18-19(2)37/h3,7-8,11-17,20H,1,4-6,9-10,18H2,2H3,(H,32,38)(H,31,33,35)
InChIKeyIRALRETVHOBPON-UHFFFAOYSA-N
XLogP5.06
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide (CID 166627409) is N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(C)=O)c4)nc32)c1.
What is the InChIKey of N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is IRALRETVHOBPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-3-26(38)32-21-11-7-13-23(15-21)36-28-25(34-27(29(36)39)20-9-5-4-6-10-20)17-31-30(35-28)33-22-12-8-14-24(16-22)40-18-19(2)37/h3,7-8,11-17,20H,1,4-6,9-10,18H2,2H3,(H,32,38)(H,31,33,35).
What are the key properties of N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 538.61 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-cyclohexyl-7-oxo-2-[3-(2-oxopropoxy)anilino]pteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166627409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).