[6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol

C23H26N6O2 — CID 118664657

IUPAC[6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@@H](N)c1ccnc(-c2cc(OCC)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C23H26N6O2/c1-3-6-18(24)19-9-10-25-23(28-19)15-11-20-17(21(12-15)31-4-2)13-26-29(20)22-8-5-7-16(14-30)27-22/h5,7-13,18,30H,3-4,6,14,24H2,1-2H3/t18-/m1/s1
InChIKeyZGJULDWWSPDJFS-GOSISDBHSA-N
MW418.50 g/mol
LogP3.57
Rot. Bonds8

About [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol

[6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118664657) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
PubChem CID118664657
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@@H](N)c1ccnc(-c2cc(OCC)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C23H26N6O2/c1-3-6-18(24)19-9-10-25-23(28-19)15-11-20-17(21(12-15)31-4-2)13-26-29(20)22-8-5-7-16(14-30)27-22/h5,7-13,18,30H,3-4,6,14,24H2,1-2H3/t18-/m1/s1
InChIKeyZGJULDWWSPDJFS-GOSISDBHSA-N
XLogP3.57
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol (CID 118664657) is [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol is CCC[C@@H](N)c1ccnc(-c2cc(OCC)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is ZGJULDWWSPDJFS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-3-6-18(24)19-9-10-25-23(28-19)15-11-20-17(21(12-15)31-4-2)13-26-29(20)22-8-5-7-16(14-30)27-22/h5,7-13,18,30H,3-4,6,14,24H2,1-2H3/t18-/m1/s1.
What are the key properties of [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 418.50 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[4-[(1R)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118664657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).