N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide

C28H28F2N6O2 — CID 178178460

IUPACN-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide
SMILESCc1ccc(Nc2ncc3cccc(-c4ccc(OC(F)F)nc4)c3n2)cc1NC(=O)C1CCN(C)CC1
InChIInChI=1S/C28H28F2N6O2/c1-17-6-8-21(14-23(17)34-26(37)18-10-12-36(2)13-11-18)33-28-32-16-20-4-3-5-22(25(20)35-28)19-7-9-24(31-15-19)38-27(29)30/h3-9,14-16,18,27H,10-13H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyFOXKORWGAHALQE-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.63
Rot. Bonds7

About N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide

N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide (PubChem CID 178178460) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide
PubChem CID178178460
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC NameN-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide
SMILESCc1ccc(Nc2ncc3cccc(-c4ccc(OC(F)F)nc4)c3n2)cc1NC(=O)C1CCN(C)CC1
InChIInChI=1S/C28H28F2N6O2/c1-17-6-8-21(14-23(17)34-26(37)18-10-12-36(2)13-11-18)33-28-32-16-20-4-3-5-22(25(20)35-28)19-7-9-24(31-15-19)38-27(29)30/h3-9,14-16,18,27H,10-13H2,1-2H3,(H,34,37)(H,32,33,35)
InChIKeyFOXKORWGAHALQE-UHFFFAOYSA-N
XLogP5.63
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide (CID 178178460) is N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide is Cc1ccc(Nc2ncc3cccc(-c4ccc(OC(F)F)nc4)c3n2)cc1NC(=O)C1CCN(C)CC1.
What is the InChIKey of N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is FOXKORWGAHALQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-17-6-8-21(14-23(17)34-26(37)18-10-12-36(2)13-11-18)33-28-32-16-20-4-3-5-22(25(20)35-28)19-7-9-24(31-15-19)38-27(29)30/h3-9,14-16,18,27H,10-13H2,1-2H3,(H,34,37)(H,32,33,35).
What are the key properties of N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide?
N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 178178460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).