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

C24H26ClFN6O3 — CID 10791534

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H26ClFN6O3/c1-3-21(33)31(2)24-20(35-10-4-7-32-8-11-34-12-9-32)14-19-22(30-24)23(28-15-27-19)29-16-5-6-18(26)17(25)13-16/h3,5-6,13-15H,1,4,7-12H2,2H3,(H,27,28,29)
InChIKeyFHHOEGKZVIYWLM-UHFFFAOYSA-N
MW500.96 g/mol
LogP3.81
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide (PubChem CID 10791534) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide
PubChem CID10791534
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H26ClFN6O3/c1-3-21(33)31(2)24-20(35-10-4-7-32-8-11-34-12-9-32)14-19-22(30-24)23(28-15-27-19)29-16-5-6-18(26)17(25)13-16/h3,5-6,13-15H,1,4,7-12H2,2H3,(H,27,28,29)
InChIKeyFHHOEGKZVIYWLM-UHFFFAOYSA-N
XLogP3.81
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-fluoroanilino)-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-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide (CID 10791534) is N-[4-(3-chloro-4-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
The InChIKey is FHHOEGKZVIYWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-3-21(33)31(2)24-20(35-10-4-7-32-8-11-34-12-9-32)14-19-22(30-24)23(28-15-27-19)29-16-5-6-18(26)17(25)13-16/h3,5-6,13-15H,1,4,7-12H2,2H3,(H,27,28,29).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide has a molecular weight of 500.96 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 10791534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).