tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride

C37H47ClF6N8O2 — CID 159200564

IUPACtert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride
SMILESCN(c1ncnc2ccc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](N)C1.CN(c1ncnc2ccc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C21H27F3N4O2.C16H19F3N4.ClH/c1-20(2,3)30-19(29)27-14-6-7-15(10-14)28(4)18-16-9-13(11-21(22,23)24)5-8-17(16)25-12-26-18;1-23(12-4-3-11(20)7-12)15-13-6-10(8-16(17,18)19)2-5-14(13)21-9-22-15;/h5,8-9,12,14-15H,6-7,10-11H2,1-4H3,(H,27,29);2,5-6,9,11-12H,3-4,7-8,20H2,1H3;1H/t14-,15+;11-,12+;/m00./s1
InChIKeyNEEHYDFSZFDXJU-MUEBAQKMSA-N
MW785.28 g/mol
LogP8.09
Rot. Bonds7

About tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride

tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride (PubChem CID 159200564) has the molecular formula C37H47ClF6N8O2 and a molecular weight of 785.28 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride
PubChem CID159200564
Molecular FormulaC37H47ClF6N8O2
Molecular Weight785.28 g/mol
Exact Mass784.34
IUPAC Nametert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride
SMILESCN(c1ncnc2ccc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](N)C1.CN(c1ncnc2ccc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C21H27F3N4O2.C16H19F3N4.ClH/c1-20(2,3)30-19(29)27-14-6-7-15(10-14)28(4)18-16-9-13(11-21(22,23)24)5-8-17(16)25-12-26-18;1-23(12-4-3-11(20)7-12)15-13-6-10(8-16(17,18)19)2-5-14(13)21-9-22-15;/h5,8-9,12,14-15H,6-7,10-11H2,1-4H3,(H,27,29);2,5-6,9,11-12H,3-4,7-8,20H2,1H3;1H/t14-,15+;11-,12+;/m00./s1
InChIKeyNEEHYDFSZFDXJU-MUEBAQKMSA-N
XLogP8.09
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.28
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride with MolForge

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Related Compounds

Methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
CID 155535119
tert-butyl N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate
CID 54769307
methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate
CID 70642243
tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate
CID 70642246
US12053473, Example I-221
CID 155539399
US12053473, Example I-280
CID 155556320
US9592235, Example 160
CID 72705111
Tert-butyl 4-{trans-4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl} piperazine-1-carboxylate
CID 130276449
tert-butyl (3S)-3-[[6-(6-amino-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145969875
tert-butyl (3S)-3-[[6-(2-aminopyrimidin-5-yl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145970384
tert-butyl N-[[3-[4-(4-morpholinoanilino)quinazolin-6-yl]phenyl]methyl]carbamate
CID 15956185
(S)-tert-butyl 4-((3-(1-(6-amino-5-cyanopyrimidin-4-ylamino)-ethyl)-7-fluoroquinolin-2-yl)methyl)piperazine-1-carboxylate
CID 56600125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride (CID 159200564) is tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride is CN(c1ncnc2ccc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](N)C1.CN(c1ncnc2ccc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.Cl.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride?
The InChIKey is NEEHYDFSZFDXJU-MUEBAQKMSA-N. The full InChI is InChI=1S/C21H27F3N4O2.C16H19F3N4.ClH/c1-20(2,3)30-19(29)27-14-6-7-15(10-14)28(4)18-16-9-13(11-21(22,23)24)5-8-17(16)25-12-26-18;1-23(12-4-3-11(20)7-12)15-13-6-10(8-16(17,18)19)2-5-14(13)21-9-22-15;/h5,8-9,12,14-15H,6-7,10-11H2,1-4H3,(H,27,29);2,5-6,9,11-12H,3-4,7-8,20H2,1H3;1H/t14-,15+;11-,12+;/m00./s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride?
tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride has a molecular weight of 785.28 g/mol, XLogP of 8.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride is sourced from PubChem (CID 159200564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).