5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine

C28H26F2N6O2 — CID 146251045

IUPAC5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(O[C@H]4CCN[C@H](C(F)F)C4)c23)ccc1Oc1ccn2ccnc2c1
InChIInChI=1S/C28H26F2N6O2/c1-17-13-18(5-6-23(17)37-20-8-11-36-12-10-32-25(36)15-20)35-28-26-21(33-16-34-28)3-2-4-24(26)38-19-7-9-31-22(14-19)27(29)30/h2-6,8,10-13,15-16,19,22,27,31H,7,9,14H2,1H3,(H,33,34,35)/t19-,22-/m0/s1
InChIKeyMDETYADVGPGFDK-UGKGYDQZSA-N
MW516.55 g/mol
LogP5.89
Rot. Bonds7

About 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine

5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine (PubChem CID 146251045) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
PubChem CID146251045
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(O[C@H]4CCN[C@H](C(F)F)C4)c23)ccc1Oc1ccn2ccnc2c1
InChIInChI=1S/C28H26F2N6O2/c1-17-13-18(5-6-23(17)37-20-8-11-36-12-10-32-25(36)15-20)35-28-26-21(33-16-34-28)3-2-4-24(26)38-19-7-9-31-22(14-19)27(29)30/h2-6,8,10-13,15-16,19,22,27,31H,7,9,14H2,1H3,(H,33,34,35)/t19-,22-/m0/s1
InChIKeyMDETYADVGPGFDK-UGKGYDQZSA-N
XLogP5.89
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The IUPAC name of 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine (CID 146251045) is 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The canonical SMILES for 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(O[C@H]4CCN[C@H](C(F)F)C4)c23)ccc1Oc1ccn2ccnc2c1.
What is the InChIKey of 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The InChIKey is MDETYADVGPGFDK-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-17-13-18(5-6-23(17)37-20-8-11-36-12-10-32-25(36)15-20)35-28-26-21(33-16-34-28)3-2-4-24(26)38-19-7-9-31-22(14-19)27(29)30/h2-6,8,10-13,15-16,19,22,27,31H,7,9,14H2,1H3,(H,33,34,35)/t19-,22-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine has a molecular weight of 516.55 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 146251045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).