4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide

C31H32F2N6O3 — CID 54311930

IUPAC4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C31H32F2N6O3/c32-31(33,13-4-5-15-39-16-18-41-19-17-39)14-12-29(40)38-28-20-26-27(21-34-28)35-22-36-30(26)37-23-8-10-25(11-9-23)42-24-6-2-1-3-7-24/h1-3,6-12,14,20-22H,4-5,13,15-19H2,(H,34,38,40)(H,35,36,37)
InChIKeySLMUDOQSZRPIOV-UHFFFAOYSA-N
MW574.63 g/mol
LogP6.19
Rot. Bonds12

About 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide

4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide (PubChem CID 54311930) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide.

Molecular Properties

Compound Name4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
PubChem CID54311930
Molecular FormulaC31H32F2N6O3
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Name4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C31H32F2N6O3/c32-31(33,13-4-5-15-39-16-18-41-19-17-39)14-12-29(40)38-28-20-26-27(21-34-28)35-22-36-30(26)37-23-8-10-25(11-9-23)42-24-6-2-1-3-7-24/h1-3,6-12,14,20-22H,4-5,13,15-19H2,(H,34,38,40)(H,35,36,37)
InChIKeySLMUDOQSZRPIOV-UHFFFAOYSA-N
XLogP6.19
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 56.19
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 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The IUPAC name of 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide (CID 54311930) is 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide.
What is the SMILES notation for 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The canonical SMILES for 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1.
What is the InChIKey of 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The InChIKey is SLMUDOQSZRPIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c32-31(33,13-4-5-15-39-16-18-41-19-17-39)14-12-29(40)38-28-20-26-27(21-34-28)35-22-36-30(26)37-23-8-10-25(11-9-23)42-24-6-2-1-3-7-24/h1-3,6-12,14,20-22H,4-5,13,15-19H2,(H,34,38,40)(H,35,36,37).
What are the key properties of 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide has a molecular weight of 574.63 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-8-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide is sourced from PubChem (CID 54311930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).