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

C21H24ClF3N6O2 — CID 155686849

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCC(O)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H24ClF3N6O2/c1-11(12-6-13(21(23,24)25)8-14(26)7-12)27-18-16-9-31(10-17(16)28-19(22)29-18)20(33)30-4-2-15(32)3-5-30/h6-8,11,15,32H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-/m1/s1
InChIKeyFEQWXKQLNYJFNI-LLVKDONJSA-N
MW484.91 g/mol
LogP3.80
Rot. Bonds3

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 155686849) has the molecular formula C21H24ClF3N6O2 and a molecular weight of 484.91 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]-(4-hydroxypiperidin-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]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID155686849
Molecular FormulaC21H24ClF3N6O2
Molecular Weight484.91 g/mol
Exact Mass484.16
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCC(O)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H24ClF3N6O2/c1-11(12-6-13(21(23,24)25)8-14(26)7-12)27-18-16-9-31(10-17(16)28-19(22)29-18)20(33)30-4-2-15(32)3-5-30/h6-8,11,15,32H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-/m1/s1
InChIKeyFEQWXKQLNYJFNI-LLVKDONJSA-N
XLogP3.80
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.80
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]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Related Compounds

2-(2-hydroxyethylpiperidyl)-9-isopropylpurine core C6-substituent, 222
CID 51049589
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)indoline-1-carboxamide
CID 73670055
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)isoindoline-2-carboxamide
CID 73671528
US11098031, Example 90
CID 156296483
US11098031, Example 98
CID 156296534
US11098031, Example 92
CID 156296823
US11098031, Example 100
CID 156297228
US11098031, Example 101
CID 156297451
US11098031, Example 104
CID 156297455
US11098031, Example 93
CID 156297528
US11098031, Example 95
CID 156297564
CID 155687064
CID 155687064

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]-(4-hydroxypiperidin-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]-(4-hydroxypiperidin-1-yl)methanone (CID 155686849) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxypiperidin-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]-(4-hydroxypiperidin-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]-(4-hydroxypiperidin-1-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCC(O)CC1)C2)c1cc(N)cc(C(F)(F)F)c1.
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]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is FEQWXKQLNYJFNI-LLVKDONJSA-N. The full InChI is InChI=1S/C21H24ClF3N6O2/c1-11(12-6-13(21(23,24)25)8-14(26)7-12)27-18-16-9-31(10-17(16)28-19(22)29-18)20(33)30-4-2-15(32)3-5-30/h6-8,11,15,32H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-/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]-(4-hydroxypiperidin-1-yl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 484.91 g/mol, XLogP of 3.80, 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]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 155686849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).