N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

C39H35ClF6N14 — CID 159377543

IUPACN-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C(F)(F)F)c2c(Cl)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C(F)(F)F)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H23F3N8.C17H12ClF3N6/c1-13(30-20-18-19(27-11-26-18)28-12-29-20)16-10-14-4-3-5-15(22(23,24)25)17(14)21(31-16)33-8-6-32(2)7-9-33;1-8(26-16-13-15(23-6-22-13)24-7-25-16)11-5-9-3-2-4-10(17(19,20)21)12(9)14(18)27-11/h3-5,10-13H,6-9H2,1-2H3,(H2,26,27,28,29,30);2-8H,1H3,(H2,22,23,24,25,26)/t13-;8-/m00/s1
InChIKeyLKMWDPLDCAYJRI-GIZSYDTJSA-N
MW849.25 g/mol
LogP8.59
Rot. Bonds7

About N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 159377543) has the molecular formula C39H35ClF6N14 and a molecular weight of 849.25 g/mol. Its IUPAC name is N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID159377543
Molecular FormulaC39H35ClF6N14
Molecular Weight849.25 g/mol
Exact Mass848.28
IUPAC NameN-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C(F)(F)F)c2c(Cl)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C(F)(F)F)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H23F3N8.C17H12ClF3N6/c1-13(30-20-18-19(27-11-26-18)28-12-29-20)16-10-14-4-3-5-15(22(23,24)25)17(14)21(31-16)33-8-6-32(2)7-9-33;1-8(26-16-13-15(23-6-22-13)24-7-25-16)11-5-9-3-2-4-10(17(19,20)21)12(9)14(18)27-11/h3-5,10-13H,6-9H2,1-2H3,(H2,26,27,28,29,30);2-8H,1H3,(H2,22,23,24,25,26)/t13-;8-/m00/s1
InChIKeyLKMWDPLDCAYJRI-GIZSYDTJSA-N
XLogP8.59
TPSA165.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.25
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine with MolForge

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Related Compounds

B-Raf inhibitor 1
CID 44223999
2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinoline
CID 168276358
2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-c]quinoline
CID 168288636
7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline
CID 122449242
7-fluoro-3-[1-(2-methyl-7H-purin-6-yl)pyrrolidin-2-yl]-2-piperidin-1-ylquinoline
CID 138404094
2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 57399510
1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride
CID 90664306
4-[4-[5-(4-chlorophenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413846
(R)-7-chloro-N-(1-(3-(difluoro(1-isopropylpiperidin-4-yl)methyl)phenyl)ethyl)-6-(4-isopropylpiperazin-1-yl)pyrido[2,3-d] pyrimidin-4-amine
CID 164918290
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[(3-chloroquinolin-6-yl)methyl]-7H-purin-6-amine
CID 124183501
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-chloroquinolin-6-yl)methyl]-7H-purin-6-amine
CID 124183539
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine
CID 124184073

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 159377543) is N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C(F)(F)F)c2c(Cl)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C(F)(F)F)c2c(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is LKMWDPLDCAYJRI-GIZSYDTJSA-N. The full InChI is InChI=1S/C22H23F3N8.C17H12ClF3N6/c1-13(30-20-18-19(27-11-26-18)28-12-29-20)16-10-14-4-3-5-15(22(23,24)25)17(14)21(31-16)33-8-6-32(2)7-9-33;1-8(26-16-13-15(23-6-22-13)24-7-25-16)11-5-9-3-2-4-10(17(19,20)21)12(9)14(18)27-11/h3-5,10-13H,6-9H2,1-2H3,(H2,26,27,28,29,30);2-8H,1H3,(H2,22,23,24,25,26)/t13-;8-/m00/s1.
What are the key properties of N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 849.25 g/mol, XLogP of 8.59, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-chloro-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 159377543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).