2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

C31H24N6 — CID 58412414

IUPAC2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5cccc(Nc6ccncc6)c5)cc4c23)cc1
InChIInChI=1S/C31H24N6/c1-31(2,19-32)23-9-6-20(7-10-23)30-29-26-17-22(8-11-27(26)34-18-28(29)36-37-30)21-4-3-5-25(16-21)35-24-12-14-33-15-13-24/h3-18H,1-2H3,(H,33,35)(H,36,37)
InChIKeyRXMFEGKLEKVOPS-UHFFFAOYSA-N
MW480.58 g/mol
LogP7.38
Rot. Bonds5

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

2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412414) has the molecular formula C31H24N6 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID58412414
Molecular FormulaC31H24N6
Molecular Weight480.58 g/mol
Exact Mass480.21
IUPAC Name2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5cccc(Nc6ccncc6)c5)cc4c23)cc1
InChIInChI=1S/C31H24N6/c1-31(2,19-32)23-9-6-20(7-10-23)30-29-26-17-22(8-11-27(26)34-18-28(29)36-37-30)21-4-3-5-25(16-21)35-24-12-14-33-15-13-24/h3-18H,1-2H3,(H,33,35)(H,36,37)
InChIKeyRXMFEGKLEKVOPS-UHFFFAOYSA-N
XLogP7.38
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412414) is 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5cccc(Nc6ccncc6)c5)cc4c23)cc1.
What is the InChIKey of 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is RXMFEGKLEKVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6/c1-31(2,19-32)23-9-6-20(7-10-23)30-29-26-17-22(8-11-27(26)34-18-28(29)36-37-30)21-4-3-5-25(16-21)35-24-12-14-33-15-13-24/h3-18H,1-2H3,(H,33,35)(H,36,37).
What are the key properties of 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 480.58 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).