(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

C25H26ClF3N6O2 — CID 18176176

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C25H26ClF3N6O2/c26-19-13-17(3-4-20(19)27)33-24-18-14-22(30-15-21(18)31-16-32-24)34-23(36)5-7-25(28,29)6-1-2-8-35-9-11-37-12-10-35/h3-5,7,13-16H,1-2,6,8-12H2,(H,30,34,36)(H,31,32,33)/b7-5+
InChIKeyXJHQXZVYEUQCPR-FNORWQNLSA-N
MW534.97 g/mol
LogP5.19
Rot. Bonds10

About (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (PubChem CID 18176176) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
PubChem CID18176176
Molecular FormulaC25H26ClF3N6O2
Molecular Weight534.97 g/mol
Exact Mass534.18
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C25H26ClF3N6O2/c26-19-13-17(3-4-20(19)27)33-24-18-14-22(30-15-21(18)31-16-32-24)34-23(36)5-7-25(28,29)6-1-2-8-35-9-11-37-12-10-35/h3-5,7,13-16H,1-2,6,8-12H2,(H,30,34,36)(H,31,32,33)/b7-5+
InChIKeyXJHQXZVYEUQCPR-FNORWQNLSA-N
XLogP5.19
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.19
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 (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (CID 18176176) is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The InChIKey is XJHQXZVYEUQCPR-FNORWQNLSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c26-19-13-17(3-4-20(19)27)33-24-18-14-22(30-15-21(18)31-16-32-24)34-23(36)5-7-25(28,29)6-1-2-8-35-9-11-37-12-10-35/h3-5,7,13-16H,1-2,6,8-12H2,(H,30,34,36)(H,31,32,33)/b7-5+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide has a molecular weight of 534.97 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is sourced from PubChem (CID 18176176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).