2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

C30H29N7 — CID 58412285

IUPAC2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCN1CCN(c2cncc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)c2)CC1
InChIInChI=1S/C30H29N7/c1-30(2,19-31)23-7-4-20(5-8-23)29-28-25-15-21(6-9-26(25)33-18-27(28)34-35-29)22-14-24(17-32-16-22)37-12-10-36(3)11-13-37/h4-9,14-18H,10-13H2,1-3H3,(H,34,35)
InChIKeyBVZMGKFKNZIJDY-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.39
Rot. Bonds4

About 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412285) has the molecular formula C30H29N7 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID58412285
Molecular FormulaC30H29N7
Molecular Weight487.61 g/mol
Exact Mass487.25
IUPAC Name2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCN1CCN(c2cncc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)c2)CC1
InChIInChI=1S/C30H29N7/c1-30(2,19-31)23-7-4-20(5-8-23)29-28-25-15-21(6-9-26(25)33-18-27(28)34-35-29)22-14-24(17-32-16-22)37-12-10-36(3)11-13-37/h4-9,14-18H,10-13H2,1-3H3,(H,34,35)
InChIKeyBVZMGKFKNZIJDY-UHFFFAOYSA-N
XLogP5.39
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412285) is 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CN1CCN(c2cncc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)c2)CC1.
What is the InChIKey of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is BVZMGKFKNZIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7/c1-30(2,19-31)23-7-4-20(5-8-23)29-28-25-15-21(6-9-26(25)33-18-27(28)34-35-29)22-14-24(17-32-16-22)37-12-10-36(3)11-13-37/h4-9,14-18H,10-13H2,1-3H3,(H,34,35).
What are the key properties of 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 487.61 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).