prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile

C30H36N6 — CID 142870818

IUPACprop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile
SMILESC=CC.CCCC(CCc1cccc(C(C)C#N)c1)c1cc(NCc2cccnc2)n2nccc2n1
InChIInChI=1S/C27H30N6.C3H6/c1-3-6-23(11-10-21-7-4-9-24(15-21)20(2)17-28)25-16-27(33-26(32-25)12-14-31-33)30-19-22-8-5-13-29-18-22;1-3-2/h4-5,7-9,12-16,18,20,23,30H,3,6,10-11,19H2,1-2H3;3H,1H2,2H3
InChIKeyHVEHDYGPOOLARA-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.07
Rot. Bonds10

About prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile

prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile (PubChem CID 142870818) has the molecular formula C30H36N6 and a molecular weight of 480.66 g/mol. Its IUPAC name is prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile.

Molecular Properties

Compound Nameprop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile
PubChem CID142870818
Molecular FormulaC30H36N6
Molecular Weight480.66 g/mol
Exact Mass480.30
IUPAC Nameprop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile
SMILESC=CC.CCCC(CCc1cccc(C(C)C#N)c1)c1cc(NCc2cccnc2)n2nccc2n1
InChIInChI=1S/C27H30N6.C3H6/c1-3-6-23(11-10-21-7-4-9-24(15-21)20(2)17-28)25-16-27(33-26(32-25)12-14-31-33)30-19-22-8-5-13-29-18-22;1-3-2/h4-5,7-9,12-16,18,20,23,30H,3,6,10-11,19H2,1-2H3;3H,1H2,2H3
InChIKeyHVEHDYGPOOLARA-UHFFFAOYSA-N
XLogP7.07
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-heptan-4-yl-2,3-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441390
3-methyl-5-nonan-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090637
5-propan-2-yl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 70772772
3-phenyl-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4974468
2-propyl-N-(pyridin-3-ylmethyl)pyrazol-3-amine;hydrochloride
CID 115606229
5-propan-2-yl-N-(2-pyridin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 70715488
5-methyl-N-[(2R)-1-pyridin-3-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 95861751
4-[7-(pyridin-3-ylmethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]butan-2-yl acetate
CID 19608343
5-[[(1R,2R)-2-pyridin-2-ylcyclopropyl]methoxy]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 56953275
[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
CID 157262286
5-ethyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 56890779
7-methyl-N-(pyridin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 43232785

Frequently Asked Questions

What is the IUPAC name of prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile?
The IUPAC name of prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile (CID 142870818) is prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile.
What is the SMILES notation for prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile?
The canonical SMILES for prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile is C=CC.CCCC(CCc1cccc(C(C)C#N)c1)c1cc(NCc2cccnc2)n2nccc2n1.
What is the InChIKey of prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile?
The InChIKey is HVEHDYGPOOLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6.C3H6/c1-3-6-23(11-10-21-7-4-9-24(15-21)20(2)17-28)25-16-27(33-26(32-25)12-14-31-33)30-19-22-8-5-13-29-18-22;1-3-2/h4-5,7-9,12-16,18,20,23,30H,3,6,10-11,19H2,1-2H3;3H,1H2,2H3.
What are the key properties of prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile?
prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile has a molecular weight of 480.66 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;2-[3-[3-[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]phenyl]propanenitrile is sourced from PubChem (CID 142870818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).