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

C17H13ClFN5O2 — CID 10523411

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C17H13ClFN5O2/c1-3-14(25)23-16-13(26-2)7-12-15(24-16)17(21-8-20-12)22-9-4-5-11(19)10(18)6-9/h3-8H,1H2,2H3,(H,20,21,22)(H,23,24,25)
InChIKeyDTKYOILJQJQIHX-UHFFFAOYSA-N
MW373.78 g/mol
LogP3.69
Rot. Bonds5

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

N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 10523411) has the molecular formula C17H13ClFN5O2 and a molecular weight of 373.78 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID10523411
Molecular FormulaC17H13ClFN5O2
Molecular Weight373.78 g/mol
Exact Mass373.07
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C17H13ClFN5O2/c1-3-14(25)23-16-13(26-2)7-12-15(24-16)17(21-8-20-12)22-9-4-5-11(19)10(18)6-9/h3-8H,1H2,2H3,(H,20,21,22)(H,23,24,25)
InChIKeyDTKYOILJQJQIHX-UHFFFAOYSA-N
XLogP3.69
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 10523411) is N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is DTKYOILJQJQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O2/c1-3-14(25)23-16-13(26-2)7-12-15(24-16)17(21-8-20-12)22-9-4-5-11(19)10(18)6-9/h3-8H,1H2,2H3,(H,20,21,22)(H,23,24,25).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 373.78 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 10523411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).