[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone

C23H26ClF3N6O — CID 155686747

IUPAC[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone
SMILESNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CC4(CCNCC4)C2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26ClF3N6O/c24-21-31-18-12-33(20(34)14-8-22(9-14)1-3-29-4-2-22)11-17(18)19(32-21)30-10-13-5-15(23(25,26)27)7-16(28)6-13/h5-7,14,29H,1-4,8-12,28H2,(H,30,31,32)
InChIKeyAEFWQIJJEQOWOT-UHFFFAOYSA-N
MW494.95 g/mol
LogP3.97
Rot. Bonds4

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone (PubChem CID 155686747) has the molecular formula C23H26ClF3N6O and a molecular weight of 494.95 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone
PubChem CID155686747
Molecular FormulaC23H26ClF3N6O
Molecular Weight494.95 g/mol
Exact Mass494.18
IUPAC Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone
SMILESNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CC4(CCNCC4)C2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26ClF3N6O/c24-21-31-18-12-33(20(34)14-8-22(9-14)1-3-29-4-2-22)11-17(18)19(32-21)30-10-13-5-15(23(25,26)27)7-16(28)6-13/h5-7,14,29H,1-4,8-12,28H2,(H,30,31,32)
InChIKeyAEFWQIJJEQOWOT-UHFFFAOYSA-N
XLogP3.97
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone with MolForge

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Related Compounds

1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648377
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648569
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
N-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenylpropanamide
CID 44409908
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)indoline-1-carboxamide
CID 73670055
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
CID 166594758
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (3,5-dimethyl-phenyl)-amide
CID 647409
(4-(2-(Ethylamino)-6-methylpyrimidin-4-yl)piperazin-1-yl)(3-(trifluoromethyl)phenyl)methanone
CID 122350997
N-(3,5-dimethylphenyl)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809869
N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide
CID 117088069

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone?
The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone (CID 155686747) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone.
What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone?
The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CC4(CCNCC4)C2)C3)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone?
The InChIKey is AEFWQIJJEQOWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O/c24-21-31-18-12-33(20(34)14-8-22(9-14)1-3-29-4-2-22)11-17(18)19(32-21)30-10-13-5-15(23(25,26)27)7-16(28)6-13/h5-7,14,29H,1-4,8-12,28H2,(H,30,31,32).
What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone?
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone has a molecular weight of 494.95 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone is sourced from PubChem (CID 155686747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).