2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C22H32N6O2 — CID 172637059

IUPAC2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(C1CCOCC1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C22H32N6O2/c1-15-13-28(16(2)12-27(15)17(3)18-5-9-30-10-6-18)19-11-21(29)25(4)20-14-26(8-7-23)24-22(19)20/h11,14-18H,5-6,8-10,12-13H2,1-4H3/t15-,16+,17?/m1/s1
InChIKeyGSGSCAWBNLRMQR-GARXDOFDSA-N
MW412.54 g/mol
LogP1.97
Rot. Bonds4

About 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172637059) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172637059
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(C1CCOCC1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C22H32N6O2/c1-15-13-28(16(2)12-27(15)17(3)18-5-9-30-10-6-18)19-11-21(29)25(4)20-14-26(8-7-23)24-22(19)20/h11,14-18H,5-6,8-10,12-13H2,1-4H3/t15-,16+,17?/m1/s1
InChIKeyGSGSCAWBNLRMQR-GARXDOFDSA-N
XLogP1.97
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172637059) is 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(C1CCOCC1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is GSGSCAWBNLRMQR-GARXDOFDSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-15-13-28(16(2)12-27(15)17(3)18-5-9-30-10-6-18)19-11-21(29)25(4)20-14-26(8-7-23)24-22(19)20/h11,14-18H,5-6,8-10,12-13H2,1-4H3/t15-,16+,17?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 412.54 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-dimethyl-4-[1-(oxan-4-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172637059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).