1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C23H28N6O2 — CID 137498316

IUPAC1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C23H28N6O2/c1-15-14-31-12-11-29(15)21-13-20(17-5-9-28(10-6-17)16(2)30)26-23(27-21)19-4-8-25-22-18(19)3-7-24-22/h3-4,7-8,13,15,17H,5-6,9-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyHNHBBECWHHLZJL-OAHLLOKOSA-N
MW420.52 g/mol
LogP2.97
Rot. Bonds3

About 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 137498316) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID137498316
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C23H28N6O2/c1-15-14-31-12-11-29(15)21-13-20(17-5-9-28(10-6-17)16(2)30)26-23(27-21)19-4-8-25-22-18(19)3-7-24-22/h3-4,7-8,13,15,17H,5-6,9-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyHNHBBECWHHLZJL-OAHLLOKOSA-N
XLogP2.97
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 137498316) is 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is HNHBBECWHHLZJL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-14-31-12-11-29(15)21-13-20(17-5-9-28(10-6-17)16(2)30)26-23(27-21)19-4-8-25-22-18(19)3-7-24-22/h3-4,7-8,13,15,17H,5-6,9-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 420.52 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 137498316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).