[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C22H27ClF3N7O — CID 155686636

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)C[C@H](C)N1
InChIInChI=1S/C22H27ClF3N7O/c1-11-7-32(8-12(2)28-11)21(34)33-9-17-18(10-33)30-20(23)31-19(17)29-13(3)14-4-15(22(24,25)26)6-16(27)5-14/h4-6,11-13,28H,7-10,27H2,1-3H3,(H,29,30,31)/t11-,12+,13-/m1/s1
InChIKeyPCLFSMONAICXBK-FRRDWIJNSA-N
MW497.95 g/mol
LogP4.02
Rot. Bonds3

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 155686636) has the molecular formula C22H27ClF3N7O and a molecular weight of 497.95 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID155686636
Molecular FormulaC22H27ClF3N7O
Molecular Weight497.95 g/mol
Exact Mass497.19
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)C[C@H](C)N1
InChIInChI=1S/C22H27ClF3N7O/c1-11-7-32(8-12(2)28-11)21(34)33-9-17-18(10-33)30-20(23)31-19(17)29-13(3)14-4-15(22(24,25)26)6-16(27)5-14/h4-6,11-13,28H,7-10,27H2,1-3H3,(H,29,30,31)/t11-,12+,13-/m1/s1
InChIKeyPCLFSMONAICXBK-FRRDWIJNSA-N
XLogP4.02
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone with MolForge

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Related Compounds

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-9-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 44462956
2-[[7-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 68305755
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 118002788
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 118002790
1-[3-[7-[4-Amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea
CID 44548564
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648569
1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
CID 44409613
1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-ethylurea
CID 44409706
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenethylurea
CID 44409727
N-(3-(6-((3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl)pyrimidin-4-yl)phenyl)acetamide
CID 44433234
N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 44526643
2-(4-Methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532564

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 155686636) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)C[C@H](C)N1.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is PCLFSMONAICXBK-FRRDWIJNSA-N. The full InChI is InChI=1S/C22H27ClF3N7O/c1-11-7-32(8-12(2)28-11)21(34)33-9-17-18(10-33)30-20(23)31-19(17)29-13(3)14-4-15(22(24,25)26)6-16(27)5-14/h4-6,11-13,28H,7-10,27H2,1-3H3,(H,29,30,31)/t11-,12+,13-/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 497.95 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 155686636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).