2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

C25H27FN6O — CID 157328715

IUPAC2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCN1CCN(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1
InChIInChI=1S/C25H27FN6O/c1-30-8-10-31(11-9-30)20-12-18-15-32(16-24(18)28-14-20)25(33)13-23-21(27)6-7-22(29-23)17-2-4-19(26)5-3-17/h2-7,12,14H,8-11,13,15-16,27H2,1H3
InChIKeyBFAJPHBTLGROTN-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.70
Rot. Bonds4

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 157328715) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID157328715
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCN1CCN(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1
InChIInChI=1S/C25H27FN6O/c1-30-8-10-31(11-9-30)20-12-18-15-32(16-24(18)28-14-20)25(33)13-23-21(27)6-7-22(29-23)17-2-4-19(26)5-3-17/h2-7,12,14H,8-11,13,15-16,27H2,1H3
InChIKeyBFAJPHBTLGROTN-UHFFFAOYSA-N
XLogP2.70
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 157328715) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is CN1CCN(c2cnc3c(c2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1.
What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is BFAJPHBTLGROTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-30-8-10-31(11-9-30)20-12-18-15-32(16-24(18)28-14-20)25(33)13-23-21(27)6-7-22(29-23)17-2-4-19(26)5-3-17/h2-7,12,14H,8-11,13,15-16,27H2,1H3.
What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 446.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 157328715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).