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

C23H24ClFN6O3 — CID 11799155

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C23H24ClFN6O3/c1-2-20(32)29-22-19(34-9-3-6-31-7-10-33-11-8-31)13-18-21(30-22)23(27-14-26-18)28-15-4-5-17(25)16(24)12-15/h2,4-5,12-14H,1,3,6-11H2,(H,26,27,28)(H,29,30,32)
InChIKeyWUTKDVWWIGSHGA-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.79
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 11799155) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID11799155
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C23H24ClFN6O3/c1-2-20(32)29-22-19(34-9-3-6-31-7-10-33-11-8-31)13-18-21(30-22)23(27-14-26-18)28-15-4-5-17(25)16(24)12-15/h2,4-5,12-14H,1,3,6-11H2,(H,26,27,28)(H,29,30,32)
InChIKeyWUTKDVWWIGSHGA-UHFFFAOYSA-N
XLogP3.79
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.79
H-Bond Donors ≤ 52
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]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 11799155) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-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]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(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]prop-2-enamide?
The InChIKey is WUTKDVWWIGSHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c1-2-20(32)29-22-19(34-9-3-6-31-7-10-33-11-8-31)13-18-21(30-22)23(27-14-26-18)28-15-4-5-17(25)16(24)12-15/h2,4-5,12-14H,1,3,6-11H2,(H,26,27,28)(H,29,30,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 486.94 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 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]prop-2-enamide is sourced from PubChem (CID 11799155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).