1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one

C21H27FN6O — CID 126687165

IUPAC1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=CC=C34)ncc2F)C1
InChIInChI=1S/C21H27FN6O/c1-2-5-18(29)28-9-4-6-14(13-28)10-24-21-17(22)12-26-20(27-21)16-11-25-19-15(16)7-3-8-23-19/h3,7-8,11-12,14,19,23,25H,2,4-6,9-10,13H2,1H3,(H,24,26,27)/t14-,19?/m1/s1
InChIKeyZRIQLABNNPQFME-MJTSIZKDSA-N
MW398.49 g/mol
LogP2.38
Rot. Bonds6

About 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one

1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one (PubChem CID 126687165) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one
PubChem CID126687165
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=CC=C34)ncc2F)C1
InChIInChI=1S/C21H27FN6O/c1-2-5-18(29)28-9-4-6-14(13-28)10-24-21-17(22)12-26-20(27-21)16-11-25-19-15(16)7-3-8-23-19/h3,7-8,11-12,14,19,23,25H,2,4-6,9-10,13H2,1H3,(H,24,26,27)/t14-,19?/m1/s1
InChIKeyZRIQLABNNPQFME-MJTSIZKDSA-N
XLogP2.38
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one (CID 126687165) is 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=CC=C34)ncc2F)C1.
What is the InChIKey of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is ZRIQLABNNPQFME-MJTSIZKDSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-2-5-18(29)28-9-4-6-14(13-28)10-24-21-17(22)12-26-20(27-21)16-11-25-19-15(16)7-3-8-23-19/h3,7-8,11-12,14,19,23,25H,2,4-6,9-10,13H2,1H3,(H,24,26,27)/t14-,19?/m1/s1.
What are the key properties of 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one?
1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 398.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 126687165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).