(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride

C25H26Cl2F3N9O2 — CID 69316308

IUPAC(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride
SMILESCl.NCCCC[C@H](N)C(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H25ClF3N9O2.ClH/c26-18-9-6-15(11-17(18)25(27,28)29)36-24(40)35-14-4-7-16(8-5-14)38-13-34-20-21(32-12-33-22(20)38)37-23(39)19(31)3-1-2-10-30;/h4-9,11-13,19H,1-3,10,30-31H2,(H2,35,36,40)(H,32,33,37,39);1H/t19-;/m0./s1
InChIKeyOYRCNVSNWOTLPD-FYZYNONXSA-N
MW612.44 g/mol
LogP4.95
Rot. Bonds9

About (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride

(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride (PubChem CID 69316308) has the molecular formula C25H26Cl2F3N9O2 and a molecular weight of 612.44 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride
PubChem CID69316308
Molecular FormulaC25H26Cl2F3N9O2
Molecular Weight612.44 g/mol
Exact Mass611.15
IUPAC Name(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride
SMILESCl.NCCCC[C@H](N)C(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H25ClF3N9O2.ClH/c26-18-9-6-15(11-17(18)25(27,28)29)36-24(40)35-14-4-7-16(8-5-14)38-13-34-20-21(32-12-33-22(20)38)37-23(39)19(31)3-1-2-10-30;/h4-9,11-13,19H,1-3,10,30-31H2,(H2,35,36,40)(H,32,33,37,39);1H/t19-;/m0./s1
InChIKeyOYRCNVSNWOTLPD-FYZYNONXSA-N
XLogP4.95
TPSA165.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.44
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
CID 69314030
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155035
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155055
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155141
1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11363485
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23154917
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride?
The IUPAC name of (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride (CID 69316308) is (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride?
The canonical SMILES for (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride is Cl.NCCCC[C@H](N)C(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride?
The InChIKey is OYRCNVSNWOTLPD-FYZYNONXSA-N. The full InChI is InChI=1S/C25H25ClF3N9O2.ClH/c26-18-9-6-15(11-17(18)25(27,28)29)36-24(40)35-14-4-7-16(8-5-14)38-13-34-20-21(32-12-33-22(20)38)37-23(39)19(31)3-1-2-10-30;/h4-9,11-13,19H,1-3,10,30-31H2,(H2,35,36,40)(H,32,33,37,39);1H/t19-;/m0./s1.
What are the key properties of (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride?
(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride has a molecular weight of 612.44 g/mol, XLogP of 4.95, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride is sourced from PubChem (CID 69316308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).