[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone

C21H23ClF3N5O3 — CID 155687216

IUPAC[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
SMILESCOC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CCOC1
InChIInChI=1S/C21H23ClF3N5O3/c1-32-20(3-5-33-11-20)18(31)30-4-2-16-15(10-30)17(29-19(22)28-16)27-9-12-6-13(21(23,24)25)8-14(26)7-12/h6-8H,2-5,9-11,26H2,1H3,(H,27,28,29)
InChIKeyHNIVUFLDOKCZLQ-UHFFFAOYSA-N
MW485.89 g/mol
LogP3.03
Rot. Bonds5

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone (PubChem CID 155687216) has the molecular formula C21H23ClF3N5O3 and a molecular weight of 485.89 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
PubChem CID155687216
Molecular FormulaC21H23ClF3N5O3
Molecular Weight485.89 g/mol
Exact Mass485.14
IUPAC Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
SMILESCOC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CCOC1
InChIInChI=1S/C21H23ClF3N5O3/c1-32-20(3-5-33-11-20)18(31)30-4-2-16-15(10-30)17(29-19(22)28-16)27-9-12-6-13(21(23,24)25)8-14(26)7-12/h6-8H,2-5,9-11,26H2,1H3,(H,27,28,29)
InChIKeyHNIVUFLDOKCZLQ-UHFFFAOYSA-N
XLogP3.03
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone with MolForge

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Related Compounds

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone
CID 155687302
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 155687142
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone
CID 155687849
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone
CID 155687475
1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-ethyl-4-methoxybutan-1-one;ethane
CID 155687872
2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione
CID 155687763
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155688148
[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476254
tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166476469
methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
CID 155687213
[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone
CID 166476332
[7-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-morpholin-4-ylmethanone
CID 166476672

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone (CID 155687216) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone.
What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone is COC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CCOC1.
What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
The InChIKey is HNIVUFLDOKCZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3/c1-32-20(3-5-33-11-20)18(31)30-4-2-16-15(10-30)17(29-19(22)28-16)27-9-12-6-13(21(23,24)25)8-14(26)7-12/h6-8H,2-5,9-11,26H2,1H3,(H,27,28,29).
What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone has a molecular weight of 485.89 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone is sourced from PubChem (CID 155687216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).