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

C24H30N6O3 — CID 137498429

IUPACethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C24H30N6O3/c1-3-33-24(31)29-10-6-17(7-11-29)20-14-21(30-12-13-32-15-16(30)2)28-23(27-20)19-5-9-26-22-18(19)4-8-25-22/h4-5,8-9,14,16-17H,3,6-7,10-13,15H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyKLGAFOHVBDQROX-MRXNPFEDSA-N
MW450.54 g/mol
LogP3.58
Rot. Bonds4

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

ethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 137498429) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID137498429
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Nameethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C24H30N6O3/c1-3-33-24(31)29-10-6-17(7-11-29)20-14-21(30-12-13-32-15-16(30)2)28-23(27-20)19-5-9-26-22-18(19)4-8-25-22/h4-5,8-9,14,16-17H,3,6-7,10-13,15H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyKLGAFOHVBDQROX-MRXNPFEDSA-N
XLogP3.58
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 137498429) is ethyl 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 ethyl 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 ethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of ethyl 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 KLGAFOHVBDQROX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-3-33-24(31)29-10-6-17(7-11-29)20-14-21(30-12-13-32-15-16(30)2)28-23(27-20)19-5-9-26-22-18(19)4-8-25-22/h4-5,8-9,14,16-17H,3,6-7,10-13,15H2,1-2H3,(H,25,26)/t16-/m1/s1.
What are the key properties of ethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
ethyl 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 450.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 137498429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).