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

C31H31N7 — CID 58412387

IUPAC2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCN1CCN(c2cc(-c3ccc4ncc5c(c(-c6ccc(C(C)(C)C#N)cc6)nn5C)c4c3)ccn2)CC1
InChIInChI=1S/C31H31N7/c1-31(2,20-32)24-8-5-21(6-9-24)30-29-25-17-22(7-10-26(25)34-19-27(29)37(4)35-30)23-11-12-33-28(18-23)38-15-13-36(3)14-16-38/h5-12,17-19H,13-16H2,1-4H3
InChIKeyLLTNAXSHZMCQNG-UHFFFAOYSA-N
MW501.64 g/mol
LogP5.40
Rot. Bonds4

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

2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412387) has the molecular formula C31H31N7 and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID58412387
Molecular FormulaC31H31N7
Molecular Weight501.64 g/mol
Exact Mass501.26
IUPAC Name2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCN1CCN(c2cc(-c3ccc4ncc5c(c(-c6ccc(C(C)(C)C#N)cc6)nn5C)c4c3)ccn2)CC1
InChIInChI=1S/C31H31N7/c1-31(2,20-32)24-8-5-21(6-9-24)30-29-25-17-22(7-10-26(25)34-19-27(29)37(4)35-30)23-11-12-33-28(18-23)38-15-13-36(3)14-16-38/h5-12,17-19H,13-16H2,1-4H3
InChIKeyLLTNAXSHZMCQNG-UHFFFAOYSA-N
XLogP5.40
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412387) is 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CN1CCN(c2cc(-c3ccc4ncc5c(c(-c6ccc(C(C)(C)C#N)cc6)nn5C)c4c3)ccn2)CC1.
What is the InChIKey of 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is LLTNAXSHZMCQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7/c1-31(2,20-32)24-8-5-21(6-9-24)30-29-25-17-22(7-10-26(25)34-19-27(29)37(4)35-30)23-11-12-33-28(18-23)38-15-13-36(3)14-16-38/h5-12,17-19H,13-16H2,1-4H3.
What are the key properties of 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 501.64 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).