N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C68H113FN22O4S3 — CID 157385169

About N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 157385169) has the molecular formula C68H113FN22O4S3 and a molecular weight of 1418.00 g/mol. Its IUPAC name is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 157385169
• Molecular Formula: C68H113FN22O4S3
• Molecular Weight: 1418.00 g/mol
• Exact Mass: 1416.85
• IUPAC Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CC[C@H](NC)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(N)C3CC3)cc(N3CCC(F)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)(O)CC3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H28FN7OS.C23H29N7O2S.C22H30N8OS.13H2/c1-2-22(32)27-16-5-7-17(8-6-16)33-23-29-20(28-19(26)11-18(25)14-3-4-14)12-21(30-23)31-10-9-15(24)13-31;1-4-21(31)24-16-5-7-17(8-6-16)33-22-26-18(25-19-13-15(2)28-29-19)14-20(27-22)30-11-9-23(3,32)10-12-30;1-4-21(31)26-15-5-7-17(8-6-15)32-22-28-19(27-18(24)11-14(2)23)12-20(29-22)30-10-9-16(13-30)25-3;;;;;;;;;;;;;/h5-8,11-12,14-15H,2-4,9-10,13,25H2,1H3,(H,27,32)(H2,26,28,29,30);5-8,13-14,32H,4,9-12H2,1-3H3,(H,24,31)(H2,25,26,27,28,29);5-8,11-12,16,25H,4,9-10,13,23H2,1-3H3,(H,26,31)(H2,24,27,28,29);13*1H/t;;16-;;;;;;;;;;;;;/m..0............./s1
• InChIKey: VDCMRKBVUVKHBU-PUNHHFCOSA-N
• XLogP: 13.69
• TPSA: 376.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.00
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 157385169) is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CC[C@H](NC)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(N)C3CC3)cc(N3CCC(F)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)(O)CC3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[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-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is VDCMRKBVUVKHBU-PUNHHFCOSA-N. The full InChI is InChI=1S/C23H28FN7OS.C23H29N7O2S.C22H30N8OS.13H2/c1-2-22(32)27-16-5-7-17(8-6-16)33-23-29-20(28-19(26)11-18(25)14-3-4-14)12-21(30-23)31-10-9-15(24)13-31;1-4-21(31)24-16-5-7-17(8-6-16)33-22-26-18(25-19-13-15(2)28-29-19)14-20(27-22)30-11-9-23(3,32)10-12-30;1-4-21(31)26-15-5-7-17(8-6-15)32-22-28-19(27-18(24)11-14(2)23)12-20(29-22)30-10-9-16(13-30)25-3;;;;;;;;;;;;;/h5-8,11-12,14-15H,2-4,9-10,13,25H2,1H3,(H,27,32)(H2,26,28,29,30);5-8,13-14,32H,4,9-12H2,1-3H3,(H,24,31)(H2,25,26,27,28,29);5-8,11-12,16,25H,4,9-10,13,23H2,1-3H3,(H,26,31)(H2,24,27,28,29);13*1H/t;;16-;;;;;;;;;;;;;/m..0............./s1.

What are the key properties of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1418.00 g/mol, XLogP of 13.69, 23 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(1,3-diamino-3-cyclopropylprop-2-enylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 157385169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).