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

C23H28N6O2 — CID 137498428

IUPAC1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C23H28N6O2/c1-15-14-31-11-10-29(15)21-12-20(17-4-3-9-28(13-17)16(2)30)26-23(27-21)19-6-8-25-22-18(19)5-7-24-22/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3,(H,24,25)/t15-,17?/m1/s1
InChIKeyLPTXJCNHKKMGKH-LDCVWXEPSA-N
MW420.52 g/mol
LogP2.97
Rot. Bonds3

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

1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 137498428) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[3-[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-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID137498428
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C23H28N6O2/c1-15-14-31-11-10-29(15)21-12-20(17-4-3-9-28(13-17)16(2)30)26-23(27-21)19-6-8-25-22-18(19)5-7-24-22/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3,(H,24,25)/t15-,17?/m1/s1
InChIKeyLPTXJCNHKKMGKH-LDCVWXEPSA-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-[3-[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-[3-[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-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 137498428) is 1-[3-[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-[3-[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-[3-[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)N1CCCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1.
What is the InChIKey of 1-[3-[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 LPTXJCNHKKMGKH-LDCVWXEPSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-14-31-11-10-29(15)21-12-20(17-4-3-9-28(13-17)16(2)30)26-23(27-21)19-6-8-25-22-18(19)5-7-24-22/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3,(H,24,25)/t15-,17?/m1/s1.
What are the key properties of 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[3-[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-[3-[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 137498428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).