methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate

C23H28N6O3 — CID 137498317

IUPACmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C23H28N6O3/c1-15-14-32-12-11-29(15)20-13-19(16-5-9-28(10-6-16)23(30)31-2)26-22(27-20)18-4-8-25-21-17(18)3-7-24-21/h3-4,7-8,13,15-16H,5-6,9-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyQPGSWTIJTZFCHL-OAHLLOKOSA-N
MW436.52 g/mol
LogP3.19
Rot. Bonds3

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

methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 137498317) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID137498317
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Namemethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C23H28N6O3/c1-15-14-32-12-11-29(15)20-13-19(16-5-9-28(10-6-16)23(30)31-2)26-22(27-20)18-4-8-25-21-17(18)3-7-24-21/h3-4,7-8,13,15-16H,5-6,9-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyQPGSWTIJTZFCHL-OAHLLOKOSA-N
XLogP3.19
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 137498317) is methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is QPGSWTIJTZFCHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-14-32-12-11-29(15)20-13-19(16-5-9-28(10-6-16)23(30)31-2)26-22(27-20)18-4-8-25-21-17(18)3-7-24-21/h3-4,7-8,13,15-16H,5-6,9-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).