3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C64H101N23O4S3 — CID 158729977

About 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 158729977) has the molecular formula C64H101N23O4S3 and a molecular weight of 1352.87 g/mol. Its IUPAC name is 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 158729977
• Molecular Formula: C64H101N23O4S3
• Molecular Weight: 1352.87 g/mol
• Exact Mass: 1351.76
• IUPAC Name: 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(O)C3)n2)cc1.CCCNC(=O)Nc1ccc(Sc2nc(N=C(N)/C=C(/C)N)cc(N3CCC3)n2)cc1.CCN(CC)C(=O)Nc1ccc(Sc2nc(N=C(N)/C=C(/C)N)cc(N3CCC3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H30N8OS.C21H28N8OS.C21H25N7O2S.9H2/c1-4-29(5-2)22(31)25-16-7-9-17(10-8-16)32-21-27-19(26-18(24)13-15(3)23)14-20(28-21)30-11-6-12-30;1-3-9-24-20(30)25-15-5-7-16(8-6-15)31-21-27-18(26-17(23)12-14(2)22)13-19(28-21)29-10-4-11-29;1-4-19(29)22-14-5-7-15(8-6-14)31-20-24-16(23-17-9-13(2)26-27-17)10-18(25-20)28-11-21(3,30)12-28;;;;;;;;;/h7-10,13-14H,4-6,11-12,23H2,1-3H3,(H,25,31)(H2,24,26,27,28);5-8,12-13H,3-4,9-11,22H2,1-2H3,(H2,24,25,30)(H2,23,26,27,28);5-10,30H,4,11-12H2,1-3H3,(H,22,29)(H2,23,24,25,26,27);9*1H/b15-13-;14-12-
• InChIKey: IKYYMGBNPPJUJR-RGPLOYIFSA-N
• XLogP: 12.32
• TPSA: 379.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1352.87
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 158729977) is 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)(O)C3)n2)cc1.CCCNC(=O)Nc1ccc(Sc2nc(N=C(N)/C=C(/C)N)cc(N3CCC3)n2)cc1.CCN(CC)C(=O)Nc1ccc(Sc2nc(N=C(N)/C=C(/C)N)cc(N3CCC3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is IKYYMGBNPPJUJR-RGPLOYIFSA-N. The full InChI is InChI=1S/C22H30N8OS.C21H28N8OS.C21H25N7O2S.9H2/c1-4-29(5-2)22(31)25-16-7-9-17(10-8-16)32-21-27-19(26-18(24)13-15(3)23)14-20(28-21)30-11-6-12-30;1-3-9-24-20(30)25-15-5-7-16(8-6-15)31-21-27-18(26-17(23)12-14(2)22)13-19(28-21)29-10-4-11-29;1-4-19(29)22-14-5-7-15(8-6-14)31-20-24-16(23-17-9-13(2)26-27-17)10-18(25-20)28-11-21(3,30)12-28;;;;;;;;;/h7-10,13-14H,4-6,11-12,23H2,1-3H3,(H,25,31)(H2,24,26,27,28);5-8,12-13H,3-4,9-11,22H2,1-2H3,(H2,24,25,30)(H2,23,26,27,28);5-10,30H,4,11-12H2,1-3H3,(H,22,29)(H2,23,24,25,26,27);9*1H/b15-13-;14-12-;;;;;;;;;;.

What are the key properties of 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1352.87 g/mol, XLogP of 12.32, 23 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-1,1-diethylurea;1-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3-propylurea;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 158729977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).