2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol

C22H27ClF2N4O2 — CID 155687751

IUPAC2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol
SMILESC[C@@H](Nc1nc(Cl)nc2c1CC(N1CCOCC1)CC2)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C22H27ClF2N4O2/c1-14(15-3-2-4-16(11-15)22(24,25)13-30)26-20-18-12-17(29-7-9-31-10-8-29)5-6-19(18)27-21(23)28-20/h2-4,11,14,17,30H,5-10,12-13H2,1H3,(H,26,27,28)/t14-,17?/m1/s1
InChIKeyMMXPESLTBLEEPQ-XPCCGILXSA-N
MW452.93 g/mol
LogP3.58
Rot. Bonds6

About 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol

2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol (PubChem CID 155687751) has the molecular formula C22H27ClF2N4O2 and a molecular weight of 452.93 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol
PubChem CID155687751
Molecular FormulaC22H27ClF2N4O2
Molecular Weight452.93 g/mol
Exact Mass452.18
IUPAC Name2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol
SMILESC[C@@H](Nc1nc(Cl)nc2c1CC(N1CCOCC1)CC2)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C22H27ClF2N4O2/c1-14(15-3-2-4-16(11-15)22(24,25)13-30)26-20-18-12-17(29-7-9-31-10-8-29)5-6-19(18)27-21(23)28-20/h2-4,11,14,17,30H,5-10,12-13H2,1H3,(H,26,27,28)/t14-,17?/m1/s1
InChIKeyMMXPESLTBLEEPQ-XPCCGILXSA-N
XLogP3.58
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol with MolForge

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Related Compounds

[2-chloro-4-[[(1R)-1-[3-(2-cyclopropyloxy-1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687597
3-[2-chloro-4-[[(1R)-1-[3-[difluoro(morpholin-3-yl)methyl]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(oxocan-4-yl)propan-1-one
CID 155687689
6-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]propanoyl]azocan-2-one
CID 155687098
2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile
CID 155687364
2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone
CID 155688157
[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-3-ylmethanone
CID 176787195
2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine
CID 155686990
3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one
CID 155687636
3-[2-chloro-4-[[(1R)-1-[3-[difluoro(morpholin-3-yl)methyl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one
CID 155687542
4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile
CID 162762066
4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile
CID 176787155
[2-chloro-4-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687310

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol?
The IUPAC name of 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol (CID 155687751) is 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol?
The canonical SMILES for 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol is C[C@@H](Nc1nc(Cl)nc2c1CC(N1CCOCC1)CC2)c1cccc(C(F)(F)CO)c1.
What is the InChIKey of 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol?
The InChIKey is MMXPESLTBLEEPQ-XPCCGILXSA-N. The full InChI is InChI=1S/C22H27ClF2N4O2/c1-14(15-3-2-4-16(11-15)22(24,25)13-30)26-20-18-12-17(29-7-9-31-10-8-29)5-6-19(18)27-21(23)28-20/h2-4,11,14,17,30H,5-10,12-13H2,1H3,(H,26,27,28)/t14-,17?/m1/s1.
What are the key properties of 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol?
2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol has a molecular weight of 452.93 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol is sourced from PubChem (CID 155687751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).