1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C21H23N9O — CID 135185291

IUPAC1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C(C)C(C)O)nn1
InChIInChI=1S/C21H23N9O/c1-12(2)26-18-6-20(30-21-16(9-25-30)5-15(7-22)8-24-21)23-10-17(18)19-11-29(28-27-19)13(3)14(4)31/h5-6,8-14,31H,1-4H3,(H,23,26)
InChIKeyHIHCXVVJXOZCFZ-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.71
Rot. Bonds6

About 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135185291) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135185291
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C(C)C(C)O)nn1
InChIInChI=1S/C21H23N9O/c1-12(2)26-18-6-20(30-21-16(9-25-30)5-15(7-22)8-24-21)23-10-17(18)19-11-29(28-27-19)13(3)14(4)31/h5-6,8-14,31H,1-4H3,(H,23,26)
InChIKeyHIHCXVVJXOZCFZ-UHFFFAOYSA-N
XLogP2.71
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135185291) is 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C(C)C(C)O)nn1.
What is the InChIKey of 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is HIHCXVVJXOZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-12(2)26-18-6-20(30-21-16(9-25-30)5-15(7-22)8-24-21)23-10-17(18)19-11-29(28-27-19)13(3)14(4)31/h5-6,8-14,31H,1-4H3,(H,23,26).
What are the key properties of 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 417.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(3-hydroxybutan-2-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135185291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).