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

C22H27N7O2 — CID 137498330

IUPACN-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C22H27N7O2/c1-14-13-31-10-9-29(14)19-11-18(15-5-8-28(12-15)22(30)23-2)26-21(27-19)17-4-7-25-20-16(17)3-6-24-20/h3-4,6-7,11,14-15H,5,8-10,12-13H2,1-2H3,(H,23,30)(H,24,25)/t14-,15?/m1/s1
InChIKeyCHZVKBHCILLIQS-GICMACPYSA-N
MW421.51 g/mol
LogP2.37
Rot. Bonds3

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

N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide (PubChem CID 137498330) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide
PubChem CID137498330
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C22H27N7O2/c1-14-13-31-10-9-29(14)19-11-18(15-5-8-28(12-15)22(30)23-2)26-21(27-19)17-4-7-25-20-16(17)3-6-24-20/h3-4,6-7,11,14-15H,5,8-10,12-13H2,1-2H3,(H,23,30)(H,24,25)/t14-,15?/m1/s1
InChIKeyCHZVKBHCILLIQS-GICMACPYSA-N
XLogP2.37
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide (CID 137498330) is N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide is CNC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1.
What is the InChIKey of N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is CHZVKBHCILLIQS-GICMACPYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-14-13-31-10-9-29(14)19-11-18(15-5-8-28(12-15)22(30)23-2)26-21(27-19)17-4-7-25-20-16(17)3-6-24-20/h3-4,6-7,11,14-15H,5,8-10,12-13H2,1-2H3,(H,23,30)(H,24,25)/t14-,15?/m1/s1.
What are the key properties of N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide?
N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 137498330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).