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

C22H26N6O3 — CID 137498354

IUPACmethyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C22H26N6O3/c1-14-13-31-10-9-28(14)19-11-18(15-5-8-27(12-15)22(29)30-2)25-21(26-19)17-4-7-24-20-16(17)3-6-23-20/h3-4,6-7,11,14-15H,5,8-10,12-13H2,1-2H3,(H,23,24)/t14-,15?/m1/s1
InChIKeyLOQGHCPZTBJGDN-GICMACPYSA-N
MW422.49 g/mol
LogP2.80
Rot. Bonds3

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

methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 137498354) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID137498354
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Namemethyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C22H26N6O3/c1-14-13-31-10-9-28(14)19-11-18(15-5-8-27(12-15)22(29)30-2)25-21(26-19)17-4-7-24-20-16(17)3-6-23-20/h3-4,6-7,11,14-15H,5,8-10,12-13H2,1-2H3,(H,23,24)/t14-,15?/m1/s1
InChIKeyLOQGHCPZTBJGDN-GICMACPYSA-N
XLogP2.80
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 137498354) is methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1.
What is the InChIKey of methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is LOQGHCPZTBJGDN-GICMACPYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14-13-31-10-9-28(14)19-11-18(15-5-8-27(12-15)22(29)30-2)25-21(26-19)17-4-7-24-20-16(17)3-6-23-20/h3-4,6-7,11,14-15H,5,8-10,12-13H2,1-2H3,(H,23,24)/t14-,15?/m1/s1.
What are the key properties of methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137498354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).