N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine

C31H34N6 — CID 164618886

IUPACN-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccc(C(C)(C)C)cc5)c4)ccnc3c2)cn1
InChIInChI=1S/C31H34N6/c1-31(2,3)25-9-6-22(7-10-25)29-19-26(12-14-32-29)35-28-13-15-33-30-18-23(8-11-27(28)30)24-20-34-37(21-24)17-16-36(4)5/h6-15,18-21H,16-17H2,1-5H3,(H,32,33,35)
InChIKeyXVQGYXZCNKGDEN-UHFFFAOYSA-N
MW490.66 g/mol
LogP6.76
Rot. Bonds7

About N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine

N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine (PubChem CID 164618886) has the molecular formula C31H34N6 and a molecular weight of 490.66 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine
PubChem CID164618886
Molecular FormulaC31H34N6
Molecular Weight490.66 g/mol
Exact Mass490.28
IUPAC NameN-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccc(C(C)(C)C)cc5)c4)ccnc3c2)cn1
InChIInChI=1S/C31H34N6/c1-31(2,3)25-9-6-22(7-10-25)29-19-26(12-14-32-29)35-28-13-15-33-30-18-23(8-11-27(28)30)24-20-34-37(21-24)17-16-36(4)5/h6-15,18-21H,16-17H2,1-5H3,(H,32,33,35)
InChIKeyXVQGYXZCNKGDEN-UHFFFAOYSA-N
XLogP6.76
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
The IUPAC name of N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine (CID 164618886) is N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine is CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccc(C(C)(C)C)cc5)c4)ccnc3c2)cn1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
The InChIKey is XVQGYXZCNKGDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6/c1-31(2,3)25-9-6-22(7-10-25)29-19-26(12-14-32-29)35-28-13-15-33-30-18-23(8-11-27(28)30)24-20-34-37(21-24)17-16-36(4)5/h6-15,18-21H,16-17H2,1-5H3,(H,32,33,35).
What are the key properties of N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine?
N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine has a molecular weight of 490.66 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-4-pyridinyl]-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-amine is sourced from PubChem (CID 164618886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).