3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol

C27H30N8O2 — CID 146499635

IUPAC3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol
SMILESCOc1nc(N(C)CCCO)ncc1-c1ccc(Cc2c[nH]c3ncc(-c4cnn(C)c4)cc23)c(C)n1
InChIInChI=1S/C27H30N8O2/c1-17-18(10-20-13-29-25-22(20)11-19(12-28-25)21-14-31-35(3)16-21)6-7-24(32-17)23-15-30-27(33-26(23)37-4)34(2)8-5-9-36/h6-7,11-16,36H,5,8-10H2,1-4H3,(H,28,29)
InChIKeyUKYUGHQGFSWVFT-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.54
Rot. Bonds9

About 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol

3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol (PubChem CID 146499635) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol
PubChem CID146499635
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol
SMILESCOc1nc(N(C)CCCO)ncc1-c1ccc(Cc2c[nH]c3ncc(-c4cnn(C)c4)cc23)c(C)n1
InChIInChI=1S/C27H30N8O2/c1-17-18(10-20-13-29-25-22(20)11-19(12-28-25)21-14-31-35(3)16-21)6-7-24(32-17)23-15-30-27(33-26(23)37-4)34(2)8-5-9-36/h6-7,11-16,36H,5,8-10H2,1-4H3,(H,28,29)
InChIKeyUKYUGHQGFSWVFT-UHFFFAOYSA-N
XLogP3.54
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol (CID 146499635) is 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol is COc1nc(N(C)CCCO)ncc1-c1ccc(Cc2c[nH]c3ncc(-c4cnn(C)c4)cc23)c(C)n1.
What is the InChIKey of 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
The InChIKey is UKYUGHQGFSWVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-17-18(10-20-13-29-25-22(20)11-19(12-28-25)21-14-31-35(3)16-21)6-7-24(32-17)23-15-30-27(33-26(23)37-4)34(2)8-5-9-36/h6-7,11-16,36H,5,8-10H2,1-4H3,(H,28,29).
What are the key properties of 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol has a molecular weight of 498.59 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-5-[6-methyl-5-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 146499635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).