N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine

C31H39F3N4 — CID 156745536

IUPACN-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine
SMILESCCC1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)C(C)C)c4F)nc(C)nc3c3c2CCC3)CC1
InChIInChI=1S/C31H39F3N4/c1-6-21-13-15-38(16-14-21)27-17-25-29(24-11-7-10-23(24)27)36-20(5)37-30(25)35-19(4)22-9-8-12-26(28(22)32)31(33,34)18(2)3/h8-9,12,17-19,21H,6-7,10-11,13-16H2,1-5H3,(H,35,36,37)/t19-/m1/s1
InChIKeyZQFWNIYWJCTLAZ-LJQANCHMSA-N
MW524.68 g/mol
LogP8.11
Rot. Bonds7

About N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine

N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine (PubChem CID 156745536) has the molecular formula C31H39F3N4 and a molecular weight of 524.68 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine
PubChem CID156745536
Molecular FormulaC31H39F3N4
Molecular Weight524.68 g/mol
Exact Mass524.31
IUPAC NameN-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine
SMILESCCC1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)C(C)C)c4F)nc(C)nc3c3c2CCC3)CC1
InChIInChI=1S/C31H39F3N4/c1-6-21-13-15-38(16-14-21)27-17-25-29(24-11-7-10-23(24)27)36-20(5)37-30(25)35-19(4)22-9-8-12-26(28(22)32)31(33,34)18(2)3/h8-9,12,17-19,21H,6-7,10-11,13-16H2,1-5H3,(H,35,36,37)/t19-/m1/s1
InChIKeyZQFWNIYWJCTLAZ-LJQANCHMSA-N
XLogP8.11
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine with MolForge

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Related Compounds

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918097
N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine
CID 156548426
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol
CID 166889456
6-(3-aminoazetidin-1-yl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 175376919
8-butyl-N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-8-ethyl-2,6-dimethyl-7-methylidenepyrrolo[2,3-g]quinazolin-4-amine
CID 156548377
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-yl]amino]ethyl]phenyl]ethanol
CID 175376906
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 170114864
N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine
CID 156548275
1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol
CID 175304916
8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 164555148
4'-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2',6'-dimethylspiro[oxane-4,8'-pyrrolo[2,3-g]quinazoline]-7'-one
CID 175593873

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine (CID 156745536) is N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine is CCC1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)C(C)C)c4F)nc(C)nc3c3c2CCC3)CC1.
What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine?
The InChIKey is ZQFWNIYWJCTLAZ-LJQANCHMSA-N. The full InChI is InChI=1S/C31H39F3N4/c1-6-21-13-15-38(16-14-21)27-17-25-29(24-11-7-10-23(24)27)36-20(5)37-30(25)35-19(4)22-9-8-12-26(28(22)32)31(33,34)18(2)3/h8-9,12,17-19,21H,6-7,10-11,13-16H2,1-5H3,(H,35,36,37)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine?
N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine has a molecular weight of 524.68 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperidin-1-yl)-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-amine is sourced from PubChem (CID 156745536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).