6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile

C25H32N6O3 — CID 85471899

IUPAC6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile
SMILESCNCC(O)COc1cccc(-c2cc(NC3CCOCC3)c3c(C#N)nn(C(C)C)c3n2)c1
InChIInChI=1S/C25H32N6O3/c1-16(2)31-25-24(23(13-26)30-31)22(28-18-7-9-33-10-8-18)12-21(29-25)17-5-4-6-20(11-17)34-15-19(32)14-27-3/h4-6,11-12,16,18-19,27,32H,7-10,14-15H2,1-3H3,(H,28,29)
InChIKeyQHUONFPXABTMAC-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.10
Rot. Bonds9

About 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile

6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile (PubChem CID 85471899) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile
PubChem CID85471899
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile
SMILESCNCC(O)COc1cccc(-c2cc(NC3CCOCC3)c3c(C#N)nn(C(C)C)c3n2)c1
InChIInChI=1S/C25H32N6O3/c1-16(2)31-25-24(23(13-26)30-31)22(28-18-7-9-33-10-8-18)12-21(29-25)17-5-4-6-20(11-17)34-15-19(32)14-27-3/h4-6,11-12,16,18-19,27,32H,7-10,14-15H2,1-3H3,(H,28,29)
InChIKeyQHUONFPXABTMAC-UHFFFAOYSA-N
XLogP3.10
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile (CID 85471899) is 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile is CNCC(O)COc1cccc(-c2cc(NC3CCOCC3)c3c(C#N)nn(C(C)C)c3n2)c1.
What is the InChIKey of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile?
The InChIKey is QHUONFPXABTMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(2)31-25-24(23(13-26)30-31)22(28-18-7-9-33-10-8-18)12-21(29-25)17-5-4-6-20(11-17)34-15-19(32)14-27-3/h4-6,11-12,16,18-19,27,32H,7-10,14-15H2,1-3H3,(H,28,29).
What are the key properties of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile?
6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 85471899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).