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

C24H25ClFN5O3 — CID 44564023

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H25ClFN5O3/c1-2-22(32)29-24-21(34-9-3-6-31-7-10-33-11-8-31)14-20-23(30-24)19(27-15-28-20)13-16-4-5-18(26)17(25)12-16/h2,4-5,12,14-15H,1,3,6-11,13H2,(H,29,30,32)
InChIKeyQTECWEWNSUDGNT-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.63
Rot. Bonds9

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

N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 44564023) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 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]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID44564023
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H25ClFN5O3/c1-2-22(32)29-24-21(34-9-3-6-31-7-10-33-11-8-31)14-20-23(30-24)19(27-15-28-20)13-16-4-5-18(26)17(25)12-16/h2,4-5,12,14-15H,1,3,6-11,13H2,(H,29,30,32)
InChIKeyQTECWEWNSUDGNT-UHFFFAOYSA-N
XLogP3.63
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.63
H-Bond Donors ≤ 51
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]prop-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]prop-2-enamide (CID 44564023) is N-[4-[(3-chloro-4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-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]prop-2-enamide is C=CC(=O)Nc1nc2c(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]prop-2-enamide?
The InChIKey is QTECWEWNSUDGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-2-22(32)29-24-21(34-9-3-6-31-7-10-33-11-8-31)14-20-23(30-24)19(27-15-28-20)13-16-4-5-18(26)17(25)12-16/h2,4-5,12,14-15H,1,3,6-11,13H2,(H,29,30,32).
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]prop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 485.95 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 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]prop-2-enamide is sourced from PubChem (CID 44564023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).