6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C22H29FN6O — CID 78018757

IUPAC6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCCN1CCn2cc(-c3nc(NC4CCCCC4N)c(F)c4c3C(=O)NC4)cc2C1
InChIInChI=1S/C22H29FN6O/c1-2-28-7-8-29-11-13(9-14(29)12-28)20-18-15(10-25-22(18)30)19(23)21(27-20)26-17-6-4-3-5-16(17)24/h9,11,16-17H,2-8,10,12,24H2,1H3,(H,25,30)(H,26,27)
InChIKeyWCQFYGIKQVUAJL-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.45
Rot. Bonds4

About 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 78018757) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID78018757
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCCN1CCn2cc(-c3nc(NC4CCCCC4N)c(F)c4c3C(=O)NC4)cc2C1
InChIInChI=1S/C22H29FN6O/c1-2-28-7-8-29-11-13(9-14(29)12-28)20-18-15(10-25-22(18)30)19(23)21(27-20)26-17-6-4-3-5-16(17)24/h9,11,16-17H,2-8,10,12,24H2,1H3,(H,25,30)(H,26,27)
InChIKeyWCQFYGIKQVUAJL-UHFFFAOYSA-N
XLogP2.45
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 78018757) is 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is CCN1CCn2cc(-c3nc(NC4CCCCC4N)c(F)c4c3C(=O)NC4)cc2C1.
What is the InChIKey of 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is WCQFYGIKQVUAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-2-28-7-8-29-11-13(9-14(29)12-28)20-18-15(10-25-22(18)30)19(23)21(27-20)26-17-6-4-3-5-16(17)24/h9,11,16-17H,2-8,10,12,24H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 412.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 78018757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).