2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C18H17FN6O2 — CID 171398675

IUPAC2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C18H17FN6O2/c1-27-16-9(19)3-2-4-12(16)24-15-13-10(5-7-21-17(13)26)23-14(15)11-6-8-22-18(20)25-11/h2-4,6,8,23-24H,5,7H2,1H3,(H,21,26)(H2,20,22,25)
InChIKeySBEBMASQKGHVLR-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.23
Rot. Bonds4

About 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 171398675) has the molecular formula C18H17FN6O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID171398675
Molecular FormulaC18H17FN6O2
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C18H17FN6O2/c1-27-16-9(19)3-2-4-12(16)24-15-13-10(5-7-21-17(13)26)23-14(15)11-6-8-22-18(20)25-11/h2-4,6,8,23-24H,5,7H2,1H3,(H,21,26)(H2,20,22,25)
InChIKeySBEBMASQKGHVLR-UHFFFAOYSA-N
XLogP2.23
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 171398675) is 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is SBEBMASQKGHVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O2/c1-27-16-9(19)3-2-4-12(16)24-15-13-10(5-7-21-17(13)26)23-14(15)11-6-8-22-18(20)25-11/h2-4,6,8,23-24H,5,7H2,1H3,(H,21,26)(H2,20,22,25).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 368.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 171398675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).