(Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane

C22H30N6 — CID 143065943

IUPAC(Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane
SMILESCC.CC/C=C\C(=C/N)CCNc1cc(-n2cccn2)nc(C2=CC=CC2)n1
InChIInChI=1S/C20H24N6.C2H6/c1-2-3-7-16(15-21)10-12-22-18-14-19(26-13-6-11-23-26)25-20(24-18)17-8-4-5-9-17;1-2/h3-8,11,13-15H,2,9-10,12,21H2,1H3,(H,22,24,25);1-2H3/b7-3-,16-15+;
InChIKeyNFCIILQYFSMLRR-XBKBMLSGSA-N
MW378.52 g/mol
LogP4.64
Rot. Bonds8

About (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane

(Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane (PubChem CID 143065943) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane.

Molecular Properties

Compound Name(Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane
PubChem CID143065943
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name(Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane
SMILESCC.CC/C=C\C(=C/N)CCNc1cc(-n2cccn2)nc(C2=CC=CC2)n1
InChIInChI=1S/C20H24N6.C2H6/c1-2-3-7-16(15-21)10-12-22-18-14-19(26-13-6-11-23-26)25-20(24-18)17-8-4-5-9-17;1-2/h3-8,11,13-15H,2,9-10,12,21H2,1H3,(H,22,24,25);1-2H3/b7-3-,16-15+;
InChIKeyNFCIILQYFSMLRR-XBKBMLSGSA-N
XLogP4.64
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane with MolForge

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Related Compounds

3-[(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)amino]propan-1-ol
CID 163624490
N'-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 99980110
N-benzyl-2-phenyl-6-pyrazol-1-ylpyrimidin-4-amine
CID 796111
2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359
1-(4-ethylphenyl)-3-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121072666
5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
CID 122289847
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974
3-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butanamide
CID 121072306
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973
N-propyl-6-pyrazol-1-ylpyridin-2-amine
CID 80853586
N-[2-(furan-2-yl)-6-pyrazol-1-ylpyrimidin-4-yl]propanamide
CID 11737650
6-pyrazol-1-yl-4-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 166306983

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane?
The IUPAC name of (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane (CID 143065943) is (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane.
What is the SMILES notation for (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane?
The canonical SMILES for (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane is CC.CC/C=C\C(=C/N)CCNc1cc(-n2cccn2)nc(C2=CC=CC2)n1.
What is the InChIKey of (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane?
The InChIKey is NFCIILQYFSMLRR-XBKBMLSGSA-N. The full InChI is InChI=1S/C20H24N6.C2H6/c1-2-3-7-16(15-21)10-12-22-18-14-19(26-13-6-11-23-26)25-20(24-18)17-8-4-5-9-17;1-2/h3-8,11,13-15H,2,9-10,12,21H2,1H3,(H,22,24,25);1-2H3/b7-3-,16-15+;.
What are the key properties of (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane?
(Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane has a molecular weight of 378.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-but-1-enyl]-N'-(2-cyclopenta-1,3-dien-1-yl-6-pyrazol-1-ylpyrimidin-4-yl)but-1-ene-1,4-diamine;ethane is sourced from PubChem (CID 143065943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).