3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine

C22H25N7O — CID 139406148

IUPAC3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine
SMILESCc1nn(C)c(C)c1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C22H25N7O/c1-13-12-30-10-9-29(13)19-11-18(20-14(2)27-28(4)15(20)3)25-22(26-19)17-6-8-24-21-16(17)5-7-23-21/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,24)
InChIKeyAKOLUEFFEIMJJD-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.26
Rot. Bonds3

About 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine

3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 139406148) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine
PubChem CID139406148
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine
SMILESCc1nn(C)c(C)c1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C22H25N7O/c1-13-12-30-10-9-29(13)19-11-18(20-14(2)27-28(4)15(20)3)25-22(26-19)17-6-8-24-21-16(17)5-7-23-21/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,24)
InChIKeyAKOLUEFFEIMJJD-UHFFFAOYSA-N
XLogP3.26
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine (CID 139406148) is 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine is Cc1nn(C)c(C)c1-c1cc(N2CCOCC2C)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is AKOLUEFFEIMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-13-12-30-10-9-29(13)19-11-18(20-14(2)27-28(4)15(20)3)25-22(26-19)17-6-8-24-21-16(17)5-7-23-21/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,24).
What are the key properties of 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?
3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 403.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 139406148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).