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

C22H19Cl2F3N8O2 — CID 69314030

IUPAC(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C22H18ClF3N8O2.ClH/c1-11(27)20(35)33-18-17-19(29-9-28-18)34(10-30-17)14-5-2-12(3-6-14)31-21(36)32-13-4-7-16(23)15(8-13)22(24,25)26;/h2-11H,27H2,1H3,(H2,31,32,36)(H,28,29,33,35);1H/t11-;/m0./s1
InChIKeyDNNYUJJQWKLICT-MERQFXBCSA-N
MW555.35 g/mol
LogP4.84
Rot. Bonds5

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

(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride (PubChem CID 69314030) has the molecular formula C22H19Cl2F3N8O2 and a molecular weight of 555.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
PubChem CID69314030
Molecular FormulaC22H19Cl2F3N8O2
Molecular Weight555.35 g/mol
Exact Mass554.10
IUPAC Name(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C22H18ClF3N8O2.ClH/c1-11(27)20(35)33-18-17-19(29-9-28-18)34(10-30-17)14-5-2-12(3-6-14)31-21(36)32-13-4-7-16(23)15(8-13)22(24,25)26;/h2-11H,27H2,1H3,(H2,31,32,36)(H,28,29,33,35);1H/t11-;/m0./s1
InChIKeyDNNYUJJQWKLICT-MERQFXBCSA-N
XLogP4.84
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.35
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride
CID 69316308
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155055
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155035
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155141
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-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077
1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155280
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
CID 23155299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride (CID 69314030) is (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride is C[C@H](N)C(=O)Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride?
The InChIKey is DNNYUJJQWKLICT-MERQFXBCSA-N. The full InChI is InChI=1S/C22H18ClF3N8O2.ClH/c1-11(27)20(35)33-18-17-19(29-9-28-18)34(10-30-17)14-5-2-12(3-6-14)31-21(36)32-13-4-7-16(23)15(8-13)22(24,25)26;/h2-11H,27H2,1H3,(H2,31,32,36)(H,28,29,33,35);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride?
(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride has a molecular weight of 555.35 g/mol, XLogP of 4.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride is sourced from PubChem (CID 69314030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).