6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide

C28H32F2N6O2 — CID 164767024

IUPAC6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3ccc(OCCNC)c(C)c3)nc3ccc(C(F)F)cc23)c1C
InChIInChI=1S/C28H32F2N6O2/c1-6-36-18(3)21(15-32-36)16-35(5)28(37)25-22-14-19(26(29)30)7-9-23(22)33-27(34-25)20-8-10-24(17(2)13-20)38-12-11-31-4/h7-10,13-15,26,31H,6,11-12,16H2,1-5H3
InChIKeyOQHMXMORHLINND-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.94
Rot. Bonds10

About 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide

6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide (PubChem CID 164767024) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide
PubChem CID164767024
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3ccc(OCCNC)c(C)c3)nc3ccc(C(F)F)cc23)c1C
InChIInChI=1S/C28H32F2N6O2/c1-6-36-18(3)21(15-32-36)16-35(5)28(37)25-22-14-19(26(29)30)7-9-23(22)33-27(34-25)20-8-10-24(17(2)13-20)38-12-11-31-4/h7-10,13-15,26,31H,6,11-12,16H2,1-5H3
InChIKeyOQHMXMORHLINND-UHFFFAOYSA-N
XLogP4.94
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide (CID 164767024) is 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2nc(-c3ccc(OCCNC)c(C)c3)nc3ccc(C(F)F)cc23)c1C.
What is the InChIKey of 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide?
The InChIKey is OQHMXMORHLINND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-6-36-18(3)21(15-32-36)16-35(5)28(37)25-22-14-19(26(29)30)7-9-23(22)33-27(34-25)20-8-10-24(17(2)13-20)38-12-11-31-4/h7-10,13-15,26,31H,6,11-12,16H2,1-5H3.
What are the key properties of 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide?
6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-4-[2-(methylamino)ethoxy]phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 164767024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).