(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione

C48H50N14O5S2 — CID 161248352

IUPAC(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione
SMILESNCC1CCN(c2nccc(/C=C3\NC(=O)NC3=O)n2)CC1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccsc5)n4)CC3)n2)N1.O=Cc1cccc(-c2ccsc2)n1
InChIInChI=1S/C24H25N7O2S.C14H18N6O2.C10H7NOS/c32-22-21(29-24(33)30-22)12-18-4-8-26-23(28-18)31-9-5-16(6-10-31)13-25-14-19-2-1-3-20(27-19)17-7-11-34-15-17;15-8-9-2-5-20(6-3-9)13-16-4-1-10(17-13)7-11-12(21)19-14(22)18-11;12-6-9-2-1-3-10(11-9)8-4-5-13-7-8/h1-4,7-8,11-12,15-16,25H,5-6,9-10,13-14H2,(H2,29,30,32,33);1,4,7,9H,2-3,5-6,8,15H2,(H2,18,19,21,22);1-7H/b21-12-;11-7-;
InChIKeyVAXZJNCSGWVZGO-RGCZEQHPSA-N
MW967.15 g/mol
LogP5.24
Rot. Bonds12

About (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione

(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 161248352) has the molecular formula C48H50N14O5S2 and a molecular weight of 967.15 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione
PubChem CID161248352
Molecular FormulaC48H50N14O5S2
Molecular Weight967.15 g/mol
Exact Mass966.35
IUPAC Name(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione
SMILESNCC1CCN(c2nccc(/C=C3\NC(=O)NC3=O)n2)CC1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccsc5)n4)CC3)n2)N1.O=Cc1cccc(-c2ccsc2)n1
InChIInChI=1S/C24H25N7O2S.C14H18N6O2.C10H7NOS/c32-22-21(29-24(33)30-22)12-18-4-8-26-23(28-18)31-9-5-16(6-10-31)13-25-14-19-2-1-3-20(27-19)17-7-11-34-15-17;15-8-9-2-5-20(6-3-9)13-16-4-1-10(17-13)7-11-12(21)19-14(22)18-11;12-6-9-2-1-3-10(11-9)8-4-5-13-7-8/h1-4,7-8,11-12,15-16,25H,5-6,9-10,13-14H2,(H2,29,30,32,33);1,4,7,9H,2-3,5-6,8,15H2,(H2,18,19,21,22);1-7H/b21-12-;11-7-;
InChIKeyVAXZJNCSGWVZGO-RGCZEQHPSA-N
XLogP5.24
TPSA255.34 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500967.15
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione (CID 161248352) is (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione is NCC1CCN(c2nccc(/C=C3\NC(=O)NC3=O)n2)CC1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccsc5)n4)CC3)n2)N1.O=Cc1cccc(-c2ccsc2)n1.
What is the InChIKey of (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is VAXZJNCSGWVZGO-RGCZEQHPSA-N. The full InChI is InChI=1S/C24H25N7O2S.C14H18N6O2.C10H7NOS/c32-22-21(29-24(33)30-22)12-18-4-8-26-23(28-18)31-9-5-16(6-10-31)13-25-14-19-2-1-3-20(27-19)17-7-11-34-15-17;15-8-9-2-5-20(6-3-9)13-16-4-1-10(17-13)7-11-12(21)19-14(22)18-11;12-6-9-2-1-3-10(11-9)8-4-5-13-7-8/h1-4,7-8,11-12,15-16,25H,5-6,9-10,13-14H2,(H2,29,30,32,33);1,4,7,9H,2-3,5-6,8,15H2,(H2,18,19,21,22);1-7H/b21-12-;11-7-;.
What are the key properties of (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione?
(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 967.15 g/mol, XLogP of 5.24, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione;6-thiophen-3-ylpyridine-2-carbaldehyde;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 161248352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).