tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile

C67H91BrFN17O4 — CID 159471614

IUPACtert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(Br)cc34)CC2)CC1.CC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.N#Cc1ccc2ncnc(NC3CCC(N4CCNCC4)CC3)c2c1.[2H]CF
InChIInChI=1S/C24H32N6O2.C23H32BrN5O2.C19H24N6.CH3F/c1-24(2,3)32-23(31)30-12-10-29(11-13-30)19-7-5-18(6-8-19)28-22-20-14-17(15-25)4-9-21(20)26-16-27-22;1-23(2,3)31-22(30)29-12-10-28(11-13-29)18-7-5-17(6-8-18)27-21-19-14-16(24)4-9-20(19)25-15-26-21;20-12-14-1-6-18-17(11-14)19(23-13-22-18)24-15-2-4-16(5-3-15)25-9-7-21-8-10-25;1-2/h4,9,14,16,18-19H,5-8,10-13H2,1-3H3,(H,26,27,28);4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,25,26,27);1,6,11,13,15-16,21H,2-5,7-10H2,(H,22,23,24);1H3/i;;;1D
InChIKeyLVWMQQROWRGQCJ-PBJKEDEQSA-N
MW1298.49 g/mol
LogP11.16
Rot. Bonds9

About tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile

tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile (PubChem CID 159471614) has the molecular formula C67H91BrFN17O4 and a molecular weight of 1298.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Nametert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile
PubChem CID159471614
Molecular FormulaC67H91BrFN17O4
Molecular Weight1298.49 g/mol
Exact Mass1296.67
IUPAC Nametert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(Br)cc34)CC2)CC1.CC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.N#Cc1ccc2ncnc(NC3CCC(N4CCNCC4)CC3)c2c1.[2H]CF
InChIInChI=1S/C24H32N6O2.C23H32BrN5O2.C19H24N6.CH3F/c1-24(2,3)32-23(31)30-12-10-29(11-13-30)19-7-5-18(6-8-19)28-22-20-14-17(15-25)4-9-21(20)26-16-27-22;1-23(2,3)31-22(30)29-12-10-28(11-13-29)18-7-5-17(6-8-18)27-21-19-14-16(24)4-9-20(19)25-15-26-21;20-12-14-1-6-18-17(11-14)19(23-13-22-18)24-15-2-4-16(5-3-15)25-9-7-21-8-10-25;1-2/h4,9,14,16,18-19H,5-8,10-13H2,1-3H3,(H,26,27,28);4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,25,26,27);1,6,11,13,15-16,21H,2-5,7-10H2,(H,22,23,24);1H3/i;;;1D
InChIKeyLVWMQQROWRGQCJ-PBJKEDEQSA-N
XLogP11.16
TPSA241.84 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.49
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-{trans-4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl} piperazine-1-carboxylate
CID 130276449
tert-butyl N-[(3R)-1-[4-(6-bromoquinazolin-4-yl)-2-fluorophenyl]piperidin-3-yl]carbamate
CID 140261499
5-bromo-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile;5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile;N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 157945944
tert-butyl (3S)-3-[(6-bromo-8-cyano-5-fluoroquinazolin-4-yl)amino]piperidine-1-carboxylate
CID 177771974
Tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
CID 146598549
5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate
CID 159626021
6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
CID 159909669
4-amino-6-chloropyrimidine-5-carbonitrile;tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[(1S)-1-aminoethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate;methane
CID 160151877
4-amino-6-[[(1S)-1-[7-fluoro-2-(piperazin-1-ylmethyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
CID 160254112
5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;methane
CID 161741864
4-amino-6-[1-[4-(dimethylamino)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;2-(1-aminoethyl)-6-fluoro-N,N-dimethyl-3-pyridin-2-ylquinolin-4-amine;tert-butyl N-[1-[4-(dimethylamino)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 162108840
6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(6-cyano-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;methane;(3-methylpiperidin-3-yl)methanamine;N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide;sulfane;dihydrate;dihydrochloride
CID 163893019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
The IUPAC name of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile (CID 159471614) is tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile.
What is the SMILES notation for tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
The canonical SMILES for tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile is CC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(Br)cc34)CC2)CC1.CC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.N#Cc1ccc2ncnc(NC3CCC(N4CCNCC4)CC3)c2c1.[2H]CF.
What is the InChIKey of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
The InChIKey is LVWMQQROWRGQCJ-PBJKEDEQSA-N. The full InChI is InChI=1S/C24H32N6O2.C23H32BrN5O2.C19H24N6.CH3F/c1-24(2,3)32-23(31)30-12-10-29(11-13-30)19-7-5-18(6-8-19)28-22-20-14-17(15-25)4-9-21(20)26-16-27-22;1-23(2,3)31-22(30)29-12-10-28(11-13-29)18-7-5-17(6-8-18)27-21-19-14-16(24)4-9-20(19)25-15-26-21;20-12-14-1-6-18-17(11-14)19(23-13-22-18)24-15-2-4-16(5-3-15)25-9-7-21-8-10-25;1-2/h4,9,14,16,18-19H,5-8,10-13H2,1-3H3,(H,26,27,28);4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,25,26,27);1,6,11,13,15-16,21H,2-5,7-10H2,(H,22,23,24);1H3/i;;;1D.
What are the key properties of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile has a molecular weight of 1298.49 g/mol, XLogP of 11.16, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 159471614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).