2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C31H29N7O — CID 58412416

IUPAC2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(=O)N1CCN(c2cc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)ccn2)CC1
InChIInChI=1S/C31H29N7O/c1-20(39)37-12-14-38(15-13-37)28-17-23(10-11-33-28)22-6-9-26-25(16-22)29-27(18-34-26)35-36-30(29)21-4-7-24(8-5-21)31(2,3)19-32/h4-11,16-18H,12-15H2,1-3H3,(H,35,36)
InChIKeySUPYEQDPKUEAAN-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.31
Rot. Bonds4

About 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 58412416) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID58412416
Molecular FormulaC31H29N7O
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC Name2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(=O)N1CCN(c2cc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)ccn2)CC1
InChIInChI=1S/C31H29N7O/c1-20(39)37-12-14-38(15-13-37)28-17-23(10-11-33-28)22-6-9-26-25(16-22)29-27(18-34-26)35-36-30(29)21-4-7-24(8-5-21)31(2,3)19-32/h4-11,16-18H,12-15H2,1-3H3,(H,35,36)
InChIKeySUPYEQDPKUEAAN-UHFFFAOYSA-N
XLogP5.31
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 58412416) is 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is CC(=O)N1CCN(c2cc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)ccn2)CC1.
What is the InChIKey of 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is SUPYEQDPKUEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-20(39)37-12-14-38(15-13-37)28-17-23(10-11-33-28)22-6-9-26-25(16-22)29-27(18-34-26)35-36-30(29)21-4-7-24(8-5-21)31(2,3)19-32/h4-11,16-18H,12-15H2,1-3H3,(H,35,36).
What are the key properties of 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 515.62 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58412416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).