2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol

C25H28F2N4O2 — CID 153283583

IUPAC2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1=CCNCC1
InChIInChI=1S/C25H28F2N4O2/c1-15(18-5-4-6-19(11-18)25(26,27)14-32)29-24-21-12-20(17-7-9-28-10-8-17)23(33-3)13-22(21)30-16(2)31-24/h4-7,11-13,15,28,32H,8-10,14H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyXHUBHIZQXOKXLZ-OAHLLOKOSA-N
MW454.52 g/mol
LogP4.58
Rot. Bonds7

About 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol

2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol (PubChem CID 153283583) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol.

Molecular Properties

Compound Name2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol
PubChem CID153283583
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1=CCNCC1
InChIInChI=1S/C25H28F2N4O2/c1-15(18-5-4-6-19(11-18)25(26,27)14-32)29-24-21-12-20(17-7-9-28-10-8-17)23(33-3)13-22(21)30-16(2)31-24/h4-7,11-13,15,28,32H,8-10,14H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyXHUBHIZQXOKXLZ-OAHLLOKOSA-N
XLogP4.58
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol with MolForge

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Related Compounds

5-{[1-(2-Fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
CID 23729147
CP-31398
CID 9950868
Cct-241533
CID 135564841
ZM 323881 hydrochloride
CID 22624897
N~2~-(3-methoxyphenyl)-N~4~-(tetrahydro-2-furanylmethyl)-2,4-quinazolinediamine hydrochloride
CID 2951909
N-benzyl-7-methoxyquinazolin-4-amine
CID 5328032
2-Aminoquinazoline 6
CID 5330305
2-Aminoquinazoline 9
CID 5330308
2-Aminoquinazoline 12
CID 5330311
5-((7-(Benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol
CID 16759369
5-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 44242593
BI-3406
CID 138911318

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol?
The IUPAC name of 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol (CID 153283583) is 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol.
What is the SMILES notation for 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol?
The canonical SMILES for 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1=CCNCC1.
What is the InChIKey of 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol?
The InChIKey is XHUBHIZQXOKXLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-15(18-5-4-6-19(11-18)25(26,27)14-32)29-24-21-12-20(17-7-9-28-10-8-17)23(33-3)13-22(21)30-16(2)31-24/h4-7,11-13,15,28,32H,8-10,14H2,1-3H3,(H,29,30,31)/t15-/m1/s1.
What are the key properties of 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol?
2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol has a molecular weight of 454.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[3-[(1R)-1-[[7-methoxy-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]ethanol is sourced from PubChem (CID 153283583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).