4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C21H23N7O — CID 139406060

IUPAC4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1cc(-c2cc(N3CCOCC3C)nc(-c3ccnc4[nH]ccc34)n2)n(C)n1
InChIInChI=1S/C21H23N7O/c1-13-10-18(27(3)26-13)17-11-19(28-8-9-29-12-14(28)2)25-21(24-17)16-5-7-23-20-15(16)4-6-22-20/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyCFNBYADEHMLHID-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.95
Rot. Bonds3

About 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 139406060) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID139406060
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1cc(-c2cc(N3CCOCC3C)nc(-c3ccnc4[nH]ccc34)n2)n(C)n1
InChIInChI=1S/C21H23N7O/c1-13-10-18(27(3)26-13)17-11-19(28-8-9-29-12-14(28)2)25-21(24-17)16-5-7-23-20-15(16)4-6-22-20/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyCFNBYADEHMLHID-UHFFFAOYSA-N
XLogP2.95
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 139406060) is 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is Cc1cc(-c2cc(N3CCOCC3C)nc(-c3ccnc4[nH]ccc34)n2)n(C)n1.
What is the InChIKey of 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is CFNBYADEHMLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-13-10-18(27(3)26-13)17-11-19(28-8-9-29-12-14(28)2)25-21(24-17)16-5-7-23-20-15(16)4-6-22-20/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,23).
What are the key properties of 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 389.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,5-dimethylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 139406060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).