acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene

C35H59N5 — CID 143595419

IUPACacetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene
SMILESC#C.C/C=C\C/C=C/CN(CC)CCc1cnc(N2CCN(C3CCC3)CC2)nc1C.C=C/C=C/C(C)C.CC
InChIInChI=1S/C24H39N5.C7H12.C2H6.C2H2/c1-4-6-7-8-9-14-27(5-2)15-13-22-20-25-24(26-21(22)3)29-18-16-28(17-19-29)23-11-10-12-23;1-4-5-6-7(2)3;2*1-2/h4,6,8-9,20,23H,5,7,10-19H2,1-3H3;4-7H,1H2,2-3H3;1-2H3;1-2H/b6-4-,9-8+;6-5+;;
InChIKeyZAKAVWUKQHNEMI-QGOJLSLJSA-N
MW549.89 g/mol
LogP7.51
Rot. Bonds12

About acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene

acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene (PubChem CID 143595419) has the molecular formula C35H59N5 and a molecular weight of 549.89 g/mol. Its IUPAC name is acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene.

Molecular Properties

Compound Nameacetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene
PubChem CID143595419
Molecular FormulaC35H59N5
Molecular Weight549.89 g/mol
Exact Mass549.48
IUPAC Nameacetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene
SMILESC#C.C/C=C\C/C=C/CN(CC)CCc1cnc(N2CCN(C3CCC3)CC2)nc1C.C=C/C=C/C(C)C.CC
InChIInChI=1S/C24H39N5.C7H12.C2H6.C2H2/c1-4-6-7-8-9-14-27(5-2)15-13-22-20-25-24(26-21(22)3)29-18-16-28(17-19-29)23-11-10-12-23;1-4-5-6-7(2)3;2*1-2/h4,6,8-9,20,23H,5,7,10-19H2,1-3H3;4-7H,1H2,2-3H3;1-2H3;1-2H/b6-4-,9-8+;6-5+;;
InChIKeyZAKAVWUKQHNEMI-QGOJLSLJSA-N
XLogP7.51
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene with MolForge

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Related Compounds

2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene
CID 143595631
1-[2-(4-cyclopropylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83186326
N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-N,2-dimethylbut-3-en-1-amine;methanol;N-pentylethanimine
CID 143595564
(4Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-5-ethylpyrimidin-4-yl]ethyl]-4-methylhexa-1,4-dien-2-amine
CID 143595567
2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595355
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83186302
2-(4-ethylpiperazin-1-yl)-4-methyl-5-propylpyrimidine
CID 143595254
2-(4-cyclobutylpiperazin-1-yl)-4-propan-2-ylpyrimidine
CID 170175295
5-ethyl-4-methyl-2-piperazin-1-ylpyrimidine
CID 103278300
N-[[4-methyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 103502946
N-[[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine
CID 83180428
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-methyl-2-piperazin-1-ylpyrimidine
CID 144832591

Frequently Asked Questions

What is the IUPAC name of acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene?
The IUPAC name of acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene (CID 143595419) is acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene.
What is the SMILES notation for acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene?
The canonical SMILES for acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene is C#C.C/C=C\C/C=C/CN(CC)CCc1cnc(N2CCN(C3CCC3)CC2)nc1C.C=C/C=C/C(C)C.CC.
What is the InChIKey of acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene?
The InChIKey is ZAKAVWUKQHNEMI-QGOJLSLJSA-N. The full InChI is InChI=1S/C24H39N5.C7H12.C2H6.C2H2/c1-4-6-7-8-9-14-27(5-2)15-13-22-20-25-24(26-21(22)3)29-18-16-28(17-19-29)23-11-10-12-23;1-4-5-6-7(2)3;2*1-2/h4,6,8-9,20,23H,5,7,10-19H2,1-3H3;4-7H,1H2,2-3H3;1-2H3;1-2H/b6-4-,9-8+;6-5+;;.
What are the key properties of acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene?
acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene has a molecular weight of 549.89 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2E,5Z)-N-[2-[2-(4-cyclobutylpiperazin-1-yl)-4-methylpyrimidin-5-yl]ethyl]-N-ethylhepta-2,5-dien-1-amine;ethane;(3E)-5-methylhexa-1,3-diene is sourced from PubChem (CID 143595419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).