[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C21H20ClF3N6O2 — CID 78119128

IUPAC[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CC4CC2CO4)cn3C)ncc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N6O2/c1-26-18-14(21(23,24)25)6-27-20(29-18)28-16-5-17-12(4-15(16)22)13(8-30(17)2)19(32)31-7-11-3-10(31)9-33-11/h4-6,8,10-11H,3,7,9H2,1-2H3,(H2,26,27,28,29)
InChIKeyHUHWITKPBBDVQO-UHFFFAOYSA-N
MW480.88 g/mol
LogP4.04
Rot. Bonds4

About [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 78119128) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID78119128
Molecular FormulaC21H20ClF3N6O2
Molecular Weight480.88 g/mol
Exact Mass480.13
IUPAC Name[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CC4CC2CO4)cn3C)ncc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N6O2/c1-26-18-14(21(23,24)25)6-27-20(29-18)28-16-5-17-12(4-15(16)22)13(8-30(17)2)19(32)31-7-11-3-10(31)9-33-11/h4-6,8,10-11H,3,7,9H2,1-2H3,(H2,26,27,28,29)
InChIKeyHUHWITKPBBDVQO-UHFFFAOYSA-N
XLogP4.04
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone with MolForge

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Related Compounds

[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71584697
5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 162054133
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
2-[2-chloro-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384835
4-N-methyl-2-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281709
[5-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 154648586
2-N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134277983
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000
N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584745
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 78119128) is [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CC4CC2CO4)cn3C)ncc1C(F)(F)F.
What is the InChIKey of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is HUHWITKPBBDVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-26-18-14(21(23,24)25)6-27-20(29-18)28-16-5-17-12(4-15(16)22)13(8-30(17)2)19(32)31-7-11-3-10(31)9-33-11/h4-6,8,10-11H,3,7,9H2,1-2H3,(H2,26,27,28,29).
What are the key properties of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 480.88 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 78119128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).