6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C18H19Cl2F2N5O — CID 178114343

IUPAC6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c([C@H]2CCC(F)(F)C[C@@H]2N)c(Cl)n2nc(Cl)nc(NCc3ccco3)c12
InChIInChI=1S/C18H19Cl2F2N5O/c1-9-13(11-4-5-18(21,22)7-12(11)23)15(19)27-14(9)16(25-17(20)26-27)24-8-10-3-2-6-28-10/h2-3,6,11-12H,4-5,7-8,23H2,1H3,(H,24,25,26)/t11-,12-/m0/s1
InChIKeyPXQJTWAFLJOZLK-RYUDHWBXSA-N
MW430.29 g/mol
LogP4.78
Rot. Bonds4

About 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114343) has the molecular formula C18H19Cl2F2N5O and a molecular weight of 430.29 g/mol. Its IUPAC name is 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114343
Molecular FormulaC18H19Cl2F2N5O
Molecular Weight430.29 g/mol
Exact Mass429.09
IUPAC Name6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c([C@H]2CCC(F)(F)C[C@@H]2N)c(Cl)n2nc(Cl)nc(NCc3ccco3)c12
InChIInChI=1S/C18H19Cl2F2N5O/c1-9-13(11-4-5-18(21,22)7-12(11)23)15(19)27-14(9)16(25-17(20)26-27)24-8-10-3-2-6-28-10/h2-3,6,11-12H,4-5,7-8,23H2,1H3,(H,24,25,26)/t11-,12-/m0/s1
InChIKeyPXQJTWAFLJOZLK-RYUDHWBXSA-N
XLogP4.78
TPSA81.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114420
6-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114373
2-chloro-5-fluoro-N-(furan-2-ylmethyl)-7-methyl-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114303
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644582
6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644955
7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114304
cyclohexanamine;2,7-dichloro-5-(difluoromethyl)-N-(furan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 170644081
2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine;ethane
CID 170644127
2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 170644513
2-chloro-N-(furan-2-ylmethyl)-8-methyl-7H-purin-6-amine
CID 134481083
6-(2-aminopropyl)-2-chloro-N-(furan-2-ylmethyl)-5,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175574719

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114343) is 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1c([C@H]2CCC(F)(F)C[C@@H]2N)c(Cl)n2nc(Cl)nc(NCc3ccco3)c12.
What is the InChIKey of 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PXQJTWAFLJOZLK-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19Cl2F2N5O/c1-9-13(11-4-5-18(21,22)7-12(11)23)15(19)27-14(9)16(25-17(20)26-27)24-8-10-3-2-6-28-10/h2-3,6,11-12H,4-5,7-8,23H2,1H3,(H,24,25,26)/t11-,12-/m0/s1.
What are the key properties of 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 430.29 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).