N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide

C25H27ClFN5O3 — CID 44564024

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H27ClFN5O3/c1-3-23(33)31(2)25-22(35-10-4-7-32-8-11-34-12-9-32)15-21-24(30-25)20(28-16-29-21)14-17-5-6-19(27)18(26)13-17/h3,5-6,13,15-16H,1,4,7-12,14H2,2H3
InChIKeyVXEXAYDHCLMXFS-UHFFFAOYSA-N
MW499.97 g/mol
LogP3.66
Rot. Bonds9

About N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide

N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide (PubChem CID 44564024) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide
PubChem CID44564024
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H27ClFN5O3/c1-3-23(33)31(2)25-22(35-10-4-7-32-8-11-34-12-9-32)15-21-24(30-25)20(28-16-29-21)14-17-5-6-19(27)18(26)13-17/h3,5-6,13,15-16H,1,4,7-12,14H2,2H3
InChIKeyVXEXAYDHCLMXFS-UHFFFAOYSA-N
XLogP3.66
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide (CID 44564024) is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
The InChIKey is VXEXAYDHCLMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-3-23(33)31(2)25-22(35-10-4-7-32-8-11-34-12-9-32)15-21-24(30-25)20(28-16-29-21)14-17-5-6-19(27)18(26)13-17/h3,5-6,13,15-16H,1,4,7-12,14H2,2H3.
What are the key properties of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide has a molecular weight of 499.97 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 44564024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).