(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane

C25H33N7O — CID 167532742

IUPAC(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
SMILESC.Cc1nn(C(C)C)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C24H29N7O.CH4/c1-14(2)31-17(5)22(16(4)29-31)20-12-21(30-10-11-32-13-15(30)3)28-24(27-20)19-7-9-26-23-18(19)6-8-25-23;/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,25,26);1H4/t15-;/m1./s1
InChIKeyAEQYKEMAPJDDSI-XFULWGLBSA-N
MW447.59 g/mol
LogP4.94
Rot. Bonds4

About (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane

(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane (PubChem CID 167532742) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane.

Molecular Properties

Compound Name(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
PubChem CID167532742
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
SMILESC.Cc1nn(C(C)C)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C24H29N7O.CH4/c1-14(2)31-17(5)22(16(4)29-31)20-12-21(30-10-11-32-13-15(30)3)28-24(27-20)19-7-9-26-23-18(19)6-8-25-23;/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,25,26);1H4/t15-;/m1./s1
InChIKeyAEQYKEMAPJDDSI-XFULWGLBSA-N
XLogP4.94
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane with MolForge

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Related Compounds

2-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 155376228
(3R)-4-[6-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376202
(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376186
(3R)-4-[6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167555090
(3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 155376248
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167562082
5-methyl-2-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-2,3-dihydrothiophene 1,1-dioxide
CID 137498314
3-methyl-4-[6-(1-methylsulfanylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533131
3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533087
4-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 137498427

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?
The IUPAC name of (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane (CID 167532742) is (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane.
What is the SMILES notation for (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?
The canonical SMILES for (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane is C.Cc1nn(C(C)C)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?
The InChIKey is AEQYKEMAPJDDSI-XFULWGLBSA-N. The full InChI is InChI=1S/C24H29N7O.CH4/c1-14(2)31-17(5)22(16(4)29-31)20-12-21(30-10-11-32-13-15(30)3)28-24(27-20)19-7-9-26-23-18(19)6-8-25-23;/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,25,26);1H4/t15-;/m1./s1.
What are the key properties of (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?
(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane has a molecular weight of 447.59 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane is sourced from PubChem (CID 167532742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).