N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

C73H116N22O3S4 — CID 162128333

About N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 162128333) has the molecular formula C73H116N22O3S4 and a molecular weight of 1478.15 g/mol. Its IUPAC name is N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
• PubChem CID: 162128333
• Molecular Formula: C73H116N22O3S4
• Molecular Weight: 1478.15 g/mol
• Exact Mass: 1476.85
• IUPAC Name: N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(C(C)(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CC[C@H](N(C)C)C3)n2)cc1.CN[C@H]1CCCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H37N7OS.C24H29N7OS2.C23H32N8OS.9H2/c1-6-24(34)29-19-7-9-20(10-8-19)35-25-31-22(30-21(28)15-17(2)27)16-23(32-25)33-13-11-18(12-14-33)26(3,4)5;1-15-13-26-23(33-15)28-20-12-21(31-11-3-4-18(14-31)25-2)30-24(29-20)34-19-9-7-17(8-10-19)27-22(32)16-5-6-16;1-5-22(32)26-16-6-8-18(9-7-16)33-23-28-20(27-19(25)12-15(2)24)13-21(29-23)31-11-10-17(14-31)30(3)4;;;;;;;;;/h7-10,15-16,18H,6,11-14,27H2,1-5H3,(H,29,34)(H2,28,30,31,32);7-10,12-13,16,18,25H,3-6,11,14H2,1-2H3,(H,27,32)(H,26,28,29,30);6-9,12-13,17H,5,10-11,14,24H2,1-4H3,(H,26,32)(H2,25,27,28,29);9*1H/t;18-;17-;;;;;;;;;/m.00........./s1
• InChIKey: UMQBYLUREOPJRA-LMJYENKESA-N
• XLogP: 14.94
• TPSA: 343.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1478.15
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (CID 162128333) is N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(C(C)(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CC[C@H](N(C)C)C3)n2)cc1.CN[C@H]1CCCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

The InChIKey is UMQBYLUREOPJRA-LMJYENKESA-N. The full InChI is InChI=1S/C26H37N7OS.C24H29N7OS2.C23H32N8OS.9H2/c1-6-24(34)29-19-7-9-20(10-8-19)35-25-31-22(30-21(28)15-17(2)27)16-23(32-25)33-13-11-18(12-14-33)26(3,4)5;1-15-13-26-23(33-15)28-20-12-21(31-11-3-4-18(14-31)25-2)30-24(29-20)34-19-9-7-17(8-10-19)27-22(32)16-5-6-16;1-5-22(32)26-16-6-8-18(9-7-16)33-23-28-20(27-19(25)12-15(2)24)13-21(29-23)31-11-10-17(14-31)30(3)4;;;;;;;;;/h7-10,15-16,18H,6,11-14,27H2,1-5H3,(H,29,34)(H2,28,30,31,32);7-10,12-13,16,18,25H,3-6,11,14H2,1-2H3,(H,27,32)(H,26,28,29,30);6-9,12-13,17H,5,10-11,14,24H2,1-4H3,(H,26,32)(H2,25,27,28,29);9*1H/t;18-;17-;;;;;;;;;/m.00........./s1.

What are the key properties of N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?

N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1478.15 g/mol, XLogP of 14.94, 23 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 162128333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).