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

C23H26N6O2 — CID 146499743

IUPAC3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol
SMILESCOc1nc(N(C)CCCO)ncc1-c1ccc(Cc2c[nH]c3ncccc23)c(C)n1
InChIInChI=1S/C23H26N6O2/c1-15-16(12-17-13-25-21-18(17)6-4-9-24-21)7-8-20(27-15)19-14-26-23(28-22(19)31-3)29(2)10-5-11-30/h4,6-9,13-14,30H,5,10-12H2,1-3H3,(H,24,25)
InChIKeyMIBDGHCPXDUQTC-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.14
Rot. Bonds8

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

3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol (PubChem CID 146499743) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol
PubChem CID146499743
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol
SMILESCOc1nc(N(C)CCCO)ncc1-c1ccc(Cc2c[nH]c3ncccc23)c(C)n1
InChIInChI=1S/C23H26N6O2/c1-15-16(12-17-13-25-21-18(17)6-4-9-24-21)7-8-20(27-15)19-14-26-23(28-22(19)31-3)29(2)10-5-11-30/h4,6-9,13-14,30H,5,10-12H2,1-3H3,(H,24,25)
InChIKeyMIBDGHCPXDUQTC-UHFFFAOYSA-N
XLogP3.14
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol (CID 146499743) is 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol is COc1nc(N(C)CCCO)ncc1-c1ccc(Cc2c[nH]c3ncccc23)c(C)n1.
What is the InChIKey of 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
The InChIKey is MIBDGHCPXDUQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15-16(12-17-13-25-21-18(17)6-4-9-24-21)7-8-20(27-15)19-14-26-23(28-22(19)31-3)29(2)10-5-11-30/h4,6-9,13-14,30H,5,10-12H2,1-3H3,(H,24,25).
What are the key properties of 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol?
3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol has a molecular weight of 418.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-5-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-2-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 146499743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).