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

C19H17ClFN5O3 — CID 10549915

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C19H17ClFN5O3/c1-3-16(27)25-18-15(29-7-6-28-2)9-14-17(26-18)19(23-10-22-14)24-11-4-5-13(21)12(20)8-11/h3-5,8-10H,1,6-7H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyITJFSLJZVPCUFT-UHFFFAOYSA-N
MW417.83 g/mol
LogP3.71
Rot. Bonds8

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

N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 10549915) has the molecular formula C19H17ClFN5O3 and a molecular weight of 417.83 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID10549915
Molecular FormulaC19H17ClFN5O3
Molecular Weight417.83 g/mol
Exact Mass417.10
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C19H17ClFN5O3/c1-3-16(27)25-18-15(29-7-6-28-2)9-14-17(26-18)19(23-10-22-14)24-11-4-5-13(21)12(20)8-11/h3-5,8-10H,1,6-7H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyITJFSLJZVPCUFT-UHFFFAOYSA-N
XLogP3.71
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
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-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 10549915) is N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is ITJFSLJZVPCUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3/c1-3-16(27)25-18-15(29-7-6-28-2)9-14-17(26-18)19(23-10-22-14)24-11-4-5-13(21)12(20)8-11/h3-5,8-10H,1,6-7H2,2H3,(H,22,23,24)(H,25,26,27).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 417.83 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 10549915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).