1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine

C29H39N5 — CID 143090582

IUPAC1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine
SMILESC#CC1=CCCC(C=C)=C1.C/C=C\C=C/C(C)=C/C1=Nc2c(CC)cnn2C(NCCNC)C1
InChIInChI=1S/C19H29N5.C10H10/c1-5-7-8-9-15(3)12-17-13-18(21-11-10-20-4)24-19(23-17)16(6-2)14-22-24;1-3-9-6-5-7-10(4-2)8-9/h5,7-9,12,14,18,20-21H,6,10-11,13H2,1-4H3;1,4,6,8H,2,5,7H2/b7-5-,9-8-,15-12+;
InChIKeyVFACZPAXSKONLJ-CUPVBUIQSA-N
MW457.67 g/mol
LogP5.76
Rot. Bonds9

About 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine

1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine (PubChem CID 143090582) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine
PubChem CID143090582
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC Name1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine
SMILESC#CC1=CCCC(C=C)=C1.C/C=C\C=C/C(C)=C/C1=Nc2c(CC)cnn2C(NCCNC)C1
InChIInChI=1S/C19H29N5.C10H10/c1-5-7-8-9-15(3)12-17-13-18(21-11-10-20-4)24-19(23-17)16(6-2)14-22-24;1-3-9-6-5-7-10(4-2)8-9/h5,7-9,12,14,18,20-21H,6,10-11,13H2,1-4H3;1,4,6,8H,2,5,7H2/b7-5-,9-8-,15-12+;
InChIKeyVFACZPAXSKONLJ-CUPVBUIQSA-N
XLogP5.76
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 163769091
N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine
CID 143090583

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine (CID 143090582) is 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine is C#CC1=CCCC(C=C)=C1.C/C=C\C=C/C(C)=C/C1=Nc2c(CC)cnn2C(NCCNC)C1.
What is the InChIKey of 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine?
The InChIKey is VFACZPAXSKONLJ-CUPVBUIQSA-N. The full InChI is InChI=1S/C19H29N5.C10H10/c1-5-7-8-9-15(3)12-17-13-18(21-11-10-20-4)24-19(23-17)16(6-2)14-22-24;1-3-9-6-5-7-10(4-2)8-9/h5,7-9,12,14,18,20-21H,6,10-11,13H2,1-4H3;1,4,6,8H,2,5,7H2/b7-5-,9-8-,15-12+;.
What are the key properties of 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine?
1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine has a molecular weight of 457.67 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 143090582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).