2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole

C24H25N7O — CID 59589040

IUPAC2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole
SMILESCCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C)CCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C24H25N7O/c1-3-20(31-13-16(12-28-31)21-17-8-10-25-22(17)27-15-26-21)24(2)9-11-30(14-24)23-29-18-6-4-5-7-19(18)32-23/h4-8,10,12-13,15,20H,3,9,11,14H2,1-2H3,(H,25,26,27)
InChIKeyQDANOQYKAWNWJL-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.83
Rot. Bonds5

About 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole

2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole (PubChem CID 59589040) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole
PubChem CID59589040
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole
SMILESCCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C)CCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C24H25N7O/c1-3-20(31-13-16(12-28-31)21-17-8-10-25-22(17)27-15-26-21)24(2)9-11-30(14-24)23-29-18-6-4-5-7-19(18)32-23/h4-8,10,12-13,15,20H,3,9,11,14H2,1-2H3,(H,25,26,27)
InChIKeyQDANOQYKAWNWJL-UHFFFAOYSA-N
XLogP4.83
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

Midobrutinib
CID 118519887
5-(1-Propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 127046077
2-(6-(1H-Pyrazol-3-yl)oxazolo[4,5-b]pyridin-2-yl)-2,5-diazabicyclo[3.2.2]nonane
CID 11638154
cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)benzo[d]oxazol-2-amine
CID 20817086
5-(6-Amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142608579
US9580432, Example 12
CID 90647177
US9580432, Example 43
CID 118519733
US9580432, Example 30
CID 118519833
US9580432, Example 44
CID 118519882
4-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 71459268
4-[4-[4-(5-Methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
CID 164612264
3-[4-[4-(5-Methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 164616681

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole (CID 59589040) is 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole is CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C)CCN(c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The InChIKey is QDANOQYKAWNWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-3-20(31-13-16(12-28-31)21-17-8-10-25-22(17)27-15-26-21)24(2)9-11-30(14-24)23-29-18-6-4-5-7-19(18)32-23/h4-8,10,12-13,15,20H,3,9,11,14H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole?
2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole has a molecular weight of 427.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyrrolidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 59589040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).