N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C75H115N23O3S4 — CID 158335657

About N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 158335657) has the molecular formula C75H115N23O3S4 and a molecular weight of 1515.17 g/mol. Its IUPAC name is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 158335657
• Molecular Formula: C75H115N23O3S4
• Molecular Weight: 1515.17 g/mol
• Exact Mass: 1513.84
• IUPAC Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CC[C@H](N(C)CC)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4CCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C)s3)cc(N3CCC(N4CCCC4)CC3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H33N7OS2.C25H32N8OS.C24H34N8OS.8H2/c1-3-24(34)28-19-6-8-21(9-7-19)36-26-30-22(29-25-27-17-18(2)35-25)16-23(31-26)33-14-10-20(11-15-33)32-12-4-5-13-32;1-3-24(34)26-18-6-8-20(9-7-18)35-25-28-21(27-22-14-17(2)30-31-22)15-23(29-25)33-13-10-19(16-33)32-11-4-5-12-32;1-5-23(33)27-17-7-9-19(10-8-17)34-24-29-21(28-20(26)13-16(3)25)14-22(30-24)32-12-11-18(15-32)31(4)6-2;;;;;;;;/h6-9,16-17,20H,3-5,10-15H2,1-2H3,(H,28,34)(H,27,29,30,31);6-9,14-15,19H,3-5,10-13,16H2,1-2H3,(H,26,34)(H2,27,28,29,30,31);7-10,13-14,18H,5-6,11-12,15,25H2,1-4H3,(H,27,33)(H2,26,28,29,30);8*1H/t;;18-;;;;;;;;/m..0......../s1
• InChIKey: PIQWTMJDQASEAG-RHWCKDQUSA-N
• XLogP: 15.30
• TPSA: 314.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1515.17
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 158335657) is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CC[C@H](N(C)CC)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4CCCC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C)s3)cc(N3CCC(N4CCCC4)CC3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is PIQWTMJDQASEAG-RHWCKDQUSA-N. The full InChI is InChI=1S/C26H33N7OS2.C25H32N8OS.C24H34N8OS.8H2/c1-3-24(34)28-19-6-8-21(9-7-19)36-26-30-22(29-25-27-17-18(2)35-25)16-23(31-26)33-14-10-20(11-15-33)32-12-4-5-13-32;1-3-24(34)26-18-6-8-20(9-7-18)35-25-28-21(27-22-14-17(2)30-31-22)15-23(29-25)33-13-10-19(16-33)32-11-4-5-12-32;1-5-23(33)27-17-7-9-19(10-8-17)34-24-29-21(28-20(26)13-16(3)25)14-22(30-24)32-12-11-18(15-32)31(4)6-2;;;;;;;;/h6-9,16-17,20H,3-5,10-15H2,1-2H3,(H,28,34)(H,27,29,30,31);6-9,14-15,19H,3-5,10-13,16H2,1-2H3,(H,26,34)(H2,27,28,29,30,31);7-10,13-14,18H,5-6,11-12,15,25H2,1-4H3,(H,27,33)(H2,26,28,29,30);8*1H/t;;18-;;;;;;;;/m..0......../s1.

What are the key properties of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1515.17 g/mol, XLogP of 15.30, 25 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 158335657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).