3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H31ClN6O2 — CID 170961479

IUPAC3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1NCC1CCCNC1
InChIInChI=1S/C27H31ClN6O2/c1-15-7-18(28)9-19(23(15)30-11-16-5-4-6-29-10-16)24-20-8-17(13-34(20)32-14-31-24)12-33-25(35)21-22(26(33)36)27(21,2)3/h7-9,13-14,16,21-22,29-30H,4-6,10-12H2,1-3H3
InChIKeyJHYYOYLLWAYHFG-UHFFFAOYSA-N
MW507.04 g/mol
LogP3.91
Rot. Bonds6

About 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961479) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170961479
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1NCC1CCCNC1
InChIInChI=1S/C27H31ClN6O2/c1-15-7-18(28)9-19(23(15)30-11-16-5-4-6-29-10-16)24-20-8-17(13-34(20)32-14-31-24)12-33-25(35)21-22(26(33)36)27(21,2)3/h7-9,13-14,16,21-22,29-30H,4-6,10-12H2,1-3H3
InChIKeyJHYYOYLLWAYHFG-UHFFFAOYSA-N
XLogP3.91
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961098
3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961413
3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961614
3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
CID 170961428
3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961114
7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
CID 174206958
6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961292
tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961030
methyl 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 174213111
3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 168844048
4-(5-chloro-3-methyl-2-piperidin-3-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 174210714
1-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-5-fluoro-3-methylpyrimidine-2,4-dione
CID 170961154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961479) is 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1NCC1CCCNC1.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is JHYYOYLLWAYHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-15-7-18(28)9-19(23(15)30-11-16-5-4-6-29-10-16)24-20-8-17(13-34(20)32-14-31-24)12-33-25(35)21-22(26(33)36)27(21,2)3/h7-9,13-14,16,21-22,29-30H,4-6,10-12H2,1-3H3.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 507.04 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).