acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide

C31H43N7O2 — CID 143520981

IUPACacetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide
SMILESC#C.C/C=C(\C=C/CC)c1ccnc(Nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc2)n1.CNC(C)=O
InChIInChI=1S/C26H34N6O.C3H7NO.C2H2/c1-3-5-7-20(4-2)23-13-15-28-26(30-23)29-21-9-11-22(12-10-21)31-16-18-32(19-17-31)25(33)24-8-6-14-27-24;1-3(5)4-2;1-2/h4-5,7,9-13,15,24,27H,3,6,8,14,16-19H2,1-2H3,(H,28,29,30);1-2H3,(H,4,5);1-2H/b7-5-,20-4+;;
InChIKeyBUZRDDBRRBVVPN-FDXKLASFSA-N
MW545.73 g/mol
LogP3.99
Rot. Bonds7

About acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide

acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide (PubChem CID 143520981) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide.

Molecular Properties

Compound Nameacetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide
PubChem CID143520981
Molecular FormulaC31H43N7O2
Molecular Weight545.73 g/mol
Exact Mass545.35
IUPAC Nameacetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide
SMILESC#C.C/C=C(\C=C/CC)c1ccnc(Nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc2)n1.CNC(C)=O
InChIInChI=1S/C26H34N6O.C3H7NO.C2H2/c1-3-5-7-20(4-2)23-13-15-28-26(30-23)29-21-9-11-22(12-10-21)31-16-18-32(19-17-31)25(33)24-8-6-14-27-24;1-3(5)4-2;1-2/h4-5,7,9-13,15,24,27H,3,6,8,14,16-19H2,1-2H3,(H,28,29,30);1-2H3,(H,4,5);1-2H/b7-5-,20-4+;;
InChIKeyBUZRDDBRRBVVPN-FDXKLASFSA-N
XLogP3.99
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide?
The IUPAC name of acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide (CID 143520981) is acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide.
What is the SMILES notation for acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide?
The canonical SMILES for acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide is C#C.C/C=C(\C=C/CC)c1ccnc(Nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc2)n1.CNC(C)=O.
What is the InChIKey of acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide?
The InChIKey is BUZRDDBRRBVVPN-FDXKLASFSA-N. The full InChI is InChI=1S/C26H34N6O.C3H7NO.C2H2/c1-3-5-7-20(4-2)23-13-15-28-26(30-23)29-21-9-11-22(12-10-21)31-16-18-32(19-17-31)25(33)24-8-6-14-27-24;1-3(5)4-2;1-2/h4-5,7,9-13,15,24,27H,3,6,8,14,16-19H2,1-2H3,(H,28,29,30);1-2H3,(H,4,5);1-2H/b7-5-,20-4+;;.
What are the key properties of acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide?
acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide has a molecular weight of 545.73 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide is sourced from PubChem (CID 143520981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).