4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile

C23H24ClF3N6O — CID 176787155

IUPAC4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1(C#N)CCN(C)CC1)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24ClF3N6O/c1-14(15-4-3-5-16(10-15)23(25,26)27)29-19-17-11-33(12-18(17)30-21(24)31-19)20(34)22(13-28)6-8-32(2)9-7-22/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyAJLXLQARPAYKBL-CQSZACIVSA-N
MW492.93 g/mol
LogP4.40
Rot. Bonds4

About 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile

4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile (PubChem CID 176787155) has the molecular formula C23H24ClF3N6O and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile
PubChem CID176787155
Molecular FormulaC23H24ClF3N6O
Molecular Weight492.93 g/mol
Exact Mass492.17
IUPAC Name4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1(C#N)CCN(C)CC1)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24ClF3N6O/c1-14(15-4-3-5-16(10-15)23(25,26)27)29-19-17-11-33(12-18(17)30-21(24)31-19)20(34)22(13-28)6-8-32(2)9-7-22/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyAJLXLQARPAYKBL-CQSZACIVSA-N
XLogP4.40
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile with MolForge

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Related Compounds

4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile
CID 162762066
[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone
CID 155688203
2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile
CID 155687364
[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-3-ylmethanone
CID 176787195
[2-chloro-4-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687310
[2-chloro-4-[[(1R)-1-[3-(2-cyclopropyloxy-1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687597
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone
CID 155686831
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone
CID 155688008
[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687850
[(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-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-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile (CID 176787155) is 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1(C#N)CCN(C)CC1)C2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile?
The InChIKey is AJLXLQARPAYKBL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24ClF3N6O/c1-14(15-4-3-5-16(10-15)23(25,26)27)29-19-17-11-33(12-18(17)30-21(24)31-19)20(34)22(13-28)6-8-32(2)9-7-22/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile?
4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile has a molecular weight of 492.93 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 176787155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).