N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

C32H33ClF2N6O2 — CID 54416477

IUPACN-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cc4cccnc4)c(Cl)c3)c2c1
InChIInChI=1S/C32H33ClF2N6O2/c33-28-20-26(6-5-24(28)18-23-4-3-12-36-21-23)40-31-27-19-25(7-8-29(27)37-22-38-31)39-30(42)9-11-32(34,35)10-1-2-13-41-14-16-43-17-15-41/h3-9,11-12,19-22H,1-2,10,13-18H2,(H,39,42)(H,37,38,40)
InChIKeyVXUMLPNARLSCAQ-UHFFFAOYSA-N
MW607.11 g/mol
LogP6.65
Rot. Bonds12

About N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (PubChem CID 54416477) has the molecular formula C32H33ClF2N6O2 and a molecular weight of 607.11 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
PubChem CID54416477
Molecular FormulaC32H33ClF2N6O2
Molecular Weight607.11 g/mol
Exact Mass606.23
IUPAC NameN-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cc4cccnc4)c(Cl)c3)c2c1
InChIInChI=1S/C32H33ClF2N6O2/c33-28-20-26(6-5-24(28)18-23-4-3-12-36-21-23)40-31-27-19-25(7-8-29(27)37-22-38-31)39-30(42)9-11-32(34,35)10-1-2-13-41-14-16-43-17-15-41/h3-9,11-12,19-22H,1-2,10,13-18H2,(H,39,42)(H,37,38,40)
InChIKeyVXUMLPNARLSCAQ-UHFFFAOYSA-N
XLogP6.65
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 56.65
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-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (CID 54416477) is N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cc4cccnc4)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The InChIKey is VXUMLPNARLSCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N6O2/c33-28-20-26(6-5-24(28)18-23-4-3-12-36-21-23)40-31-27-19-25(7-8-29(27)37-22-38-31)39-30(42)9-11-32(34,35)10-1-2-13-41-14-16-43-17-15-41/h3-9,11-12,19-22H,1-2,10,13-18H2,(H,39,42)(H,37,38,40).
What are the key properties of N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
N-[4-[3-chloro-4-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide has a molecular weight of 607.11 g/mol, XLogP of 6.65, 12 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-(pyridin-3-ylmethyl)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is sourced from PubChem (CID 54416477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).