2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C26H27N5O2 — CID 147251424

IUPAC2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCc1cccc(-c2nn3c(c2Oc2ccnc(Nc4ccnc(C(C)(C)O)c4)c2)CCC3)c1
InChIInChI=1S/C26H27N5O2/c1-17-6-4-7-18(14-17)24-25(21-8-5-13-31(21)30-24)33-20-10-12-28-23(16-20)29-19-9-11-27-22(15-19)26(2,3)32/h4,6-7,9-12,14-16,32H,5,8,13H2,1-3H3,(H,27,28,29)
InChIKeyCMTOAWWPJODAIL-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.36
Rot. Bonds6

About 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 147251424) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID147251424
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCc1cccc(-c2nn3c(c2Oc2ccnc(Nc4ccnc(C(C)(C)O)c4)c2)CCC3)c1
InChIInChI=1S/C26H27N5O2/c1-17-6-4-7-18(14-17)24-25(21-8-5-13-31(21)30-24)33-20-10-12-28-23(16-20)29-19-9-11-27-22(15-19)26(2,3)32/h4,6-7,9-12,14-16,32H,5,8,13H2,1-3H3,(H,27,28,29)
InChIKeyCMTOAWWPJODAIL-UHFFFAOYSA-N
XLogP5.36
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 147251424) is 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is Cc1cccc(-c2nn3c(c2Oc2ccnc(Nc4ccnc(C(C)(C)O)c4)c2)CCC3)c1.
What is the InChIKey of 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is CMTOAWWPJODAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-6-4-7-18(14-17)24-25(21-8-5-13-31(21)30-24)33-20-10-12-28-23(16-20)29-19-9-11-27-22(15-19)26(2,3)32/h4,6-7,9-12,14-16,32H,5,8,13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 441.54 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 147251424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).