ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine

C36H55N7O3 — CID 143521094

IUPACethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine
SMILESC/C=C\C(=C/C/C=C\NC(=O)C1CCCO1)c1ccnc(Nc2ccc(N3CCN(C=O)CC3)cc2)n1.C1CCNC1.CC.CC
InChIInChI=1S/C28H34N6O3.C4H9N.2C2H6/c1-2-6-22(7-3-4-14-29-27(36)26-8-5-20-37-26)25-13-15-30-28(32-25)31-23-9-11-24(12-10-23)34-18-16-33(21-35)17-19-34;1-2-4-5-3-1;2*1-2/h2,4,6-7,9-15,21,26H,3,5,8,16-20H2,1H3,(H,29,36)(H,30,31,32);5H,1-4H2;2*1-2H3/b6-2-,14-4-,22-7+;;;
InChIKeySZLFAIMCIJLXPA-SIWJBYCBSA-N
MW633.88 g/mol
LogP6.08
Rot. Bonds10

About ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine

ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine (PubChem CID 143521094) has the molecular formula C36H55N7O3 and a molecular weight of 633.88 g/mol. Its IUPAC name is ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine.

Molecular Properties

Compound Nameethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine
PubChem CID143521094
Molecular FormulaC36H55N7O3
Molecular Weight633.88 g/mol
Exact Mass633.44
IUPAC Nameethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine
SMILESC/C=C\C(=C/C/C=C\NC(=O)C1CCCO1)c1ccnc(Nc2ccc(N3CCN(C=O)CC3)cc2)n1.C1CCNC1.CC.CC
InChIInChI=1S/C28H34N6O3.C4H9N.2C2H6/c1-2-6-22(7-3-4-14-29-27(36)26-8-5-20-37-26)25-13-15-30-28(32-25)31-23-9-11-24(12-10-23)34-18-16-33(21-35)17-19-34;1-2-4-5-3-1;2*1-2/h2,4,6-7,9-15,21,26H,3,5,8,16-20H2,1H3,(H,29,36)(H,30,31,32);5H,1-4H2;2*1-2H3/b6-2-,14-4-,22-7+;;;
InChIKeySZLFAIMCIJLXPA-SIWJBYCBSA-N
XLogP6.08
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.88
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine with MolForge

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Related Compounds

N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine
CID 143521004
N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]oxolane-2-carboxamide
CID 113026042
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
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
N-[5-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]oxolane-2-carboxamide
CID 113035628
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
(2R)-N-(4-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 2476290
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-[5-(4-phenylpiperazin-1-yl)-2-pyridinyl]oxolane-2-carboxamide
CID 113028796
morpholin-4-yl-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109300656

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine?
The IUPAC name of ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine (CID 143521094) is ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine.
What is the SMILES notation for ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine?
The canonical SMILES for ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine is C/C=C\C(=C/C/C=C\NC(=O)C1CCCO1)c1ccnc(Nc2ccc(N3CCN(C=O)CC3)cc2)n1.C1CCNC1.CC.CC.
What is the InChIKey of ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine?
The InChIKey is SZLFAIMCIJLXPA-SIWJBYCBSA-N. The full InChI is InChI=1S/C28H34N6O3.C4H9N.2C2H6/c1-2-6-22(7-3-4-14-29-27(36)26-8-5-20-37-26)25-13-15-30-28(32-25)31-23-9-11-24(12-10-23)34-18-16-33(21-35)17-19-34;1-2-4-5-3-1;2*1-2/h2,4,6-7,9-15,21,26H,3,5,8,16-20H2,1H3,(H,29,36)(H,30,31,32);5H,1-4H2;2*1-2H3/b6-2-,14-4-,22-7+;;;.
What are the key properties of ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine?
ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine has a molecular weight of 633.88 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine is sourced from PubChem (CID 143521094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).