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

C22H28ClF3N6O — CID 162762954

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
SMILESC[C@@H](NC1=NC(Cl)NC2=C1CN(C(=O)C1CCN(C)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28ClF3N6O/c1-12(14-7-15(22(24,25)26)9-16(27)8-14)28-19-17-10-32(11-18(17)29-21(23)30-19)20(33)13-3-5-31(2)6-4-13/h7-9,12-13,21,29H,3-6,10-11,27H2,1-2H3,(H,28,30)/t12-,21?/m1/s1
InChIKeyFPDZKWQYRXXEFG-FXADVQPWSA-N
MW484.95 g/mol
LogP2.90
Rot. Bonds3

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 162762954) has the molecular formula C22H28ClF3N6O and a molecular weight of 484.95 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID162762954
Molecular FormulaC22H28ClF3N6O
Molecular Weight484.95 g/mol
Exact Mass484.20
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
SMILESC[C@@H](NC1=NC(Cl)NC2=C1CN(C(=O)C1CCN(C)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28ClF3N6O/c1-12(14-7-15(22(24,25)26)9-16(27)8-14)28-19-17-10-32(11-18(17)29-21(23)30-19)20(33)13-3-5-31(2)6-4-13/h7-9,12-13,21,29H,3-6,10-11,27H2,1-2H3,(H,28,30)/t12-,21?/m1/s1
InChIKeyFPDZKWQYRXXEFG-FXADVQPWSA-N
XLogP2.90
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

US11168102, Example 9.
CID 162680081
US11168102, Example 8.
CID 162680082
4-[10-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958526
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 155686409
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
CID 155686437
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 155687407
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 155687415
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane
CID 163257371
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
CID 163257662
5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
CID 163365585
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164755051
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 164755059

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone (CID 162762954) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone is C[C@@H](NC1=NC(Cl)NC2=C1CN(C(=O)C1CCN(C)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-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is FPDZKWQYRXXEFG-FXADVQPWSA-N. The full InChI is InChI=1S/C22H28ClF3N6O/c1-12(14-7-15(22(24,25)26)9-16(27)8-14)28-19-17-10-32(11-18(17)29-21(23)30-19)20(33)13-3-5-31(2)6-4-13/h7-9,12-13,21,29H,3-6,10-11,27H2,1-2H3,(H,28,30)/t12-,21?/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 484.95 g/mol, XLogP of 2.90, 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-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 162762954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).