4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one

C20H21ClF3N5O2 — CID 155687153

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C1CCOCC1)C2=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O2/c1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-15-9-29(14-2-4-31-5-3-14)18(30)16(15)27-19(21)28-17/h6-8,10,14H,2-5,9,25H2,1H3,(H,26,27,28)/t10-/m1/s1
InChIKeyCJFFBPMKCVUPIN-SNVBAGLBSA-N
MW455.87 g/mol
LogP4.04
Rot. Bonds4

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 155687153) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID155687153
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C1CCOCC1)C2=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O2/c1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-15-9-29(14-2-4-31-5-3-14)18(30)16(15)27-19(21)28-17/h6-8,10,14H,2-5,9,25H2,1H3,(H,26,27,28)/t10-/m1/s1
InChIKeyCJFFBPMKCVUPIN-SNVBAGLBSA-N
XLogP4.04
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
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-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 155687013
[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686915
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
CID 155687297
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
CID 155686639
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine
CID 155687643
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 175179977
[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone
CID 166476327
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)methanone
CID 155687971
1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile
CID 155686832
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3,4-dimethoxyphenyl)methanone
CID 155687467
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687163
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687026

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 155687153) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is C[C@@H](Nc1nc(Cl)nc2c1CN(C1CCOCC1)C2=O)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-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is CJFFBPMKCVUPIN-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-15-9-29(14-2-4-31-5-3-14)18(30)16(15)27-19(21)28-17/h6-8,10,14H,2-5,9,25H2,1H3,(H,26,27,28)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 455.87 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 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-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 155687153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).