1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine

C22H24N8 — CID 135243598

IUPAC1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine
SMILESC=C(N)CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C22H24N8/c1-15(23)7-8-24-22-20(19-11-27-30(3)14-19)12-25-21(28-22)17-6-4-5-16(9-17)18-10-26-29(2)13-18/h4-6,9-14H,1,7-8,23H2,2-3H3,(H,24,25,28)
InChIKeyVIDNNSWUORMOID-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.22
Rot. Bonds7

About 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine

1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine (PubChem CID 135243598) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine
PubChem CID135243598
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine
SMILESC=C(N)CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C22H24N8/c1-15(23)7-8-24-22-20(19-11-27-30(3)14-19)12-25-21(28-22)17-6-4-5-16(9-17)18-10-26-29(2)13-18/h4-6,9-14H,1,7-8,23H2,2-3H3,(H,24,25,28)
InChIKeyVIDNNSWUORMOID-UHFFFAOYSA-N
XLogP3.22
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine
CID 135243537
N-[(2-aminocyclopentyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347814
(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol
CID 146245641
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;hydrochloride
CID 155661131
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357744
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 121347892
3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
CID 121357781
N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357917
4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 121357847
4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 121357779
fluorocyclohexane;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 145086747
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 121357778

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine?
The IUPAC name of 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine (CID 135243598) is 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine.
What is the SMILES notation for 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine?
The canonical SMILES for 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine is C=C(N)CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine?
The InChIKey is VIDNNSWUORMOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-15(23)7-8-24-22-20(19-11-27-30(3)14-19)12-25-21(28-22)17-6-4-5-16(9-17)18-10-26-29(2)13-18/h4-6,9-14H,1,7-8,23H2,2-3H3,(H,24,25,28).
What are the key properties of 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine?
1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine has a molecular weight of 400.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine is sourced from PubChem (CID 135243598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).