N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C100H120N24O8S4 — CID 157066830

About N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 157066830) has the molecular formula C100H120N24O8S4 and a molecular weight of 1914.49 g/mol. Its IUPAC name is N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 157066830
• Molecular Formula: C100H120N24O8S4
• Molecular Weight: 1914.49 g/mol
• Exact Mass: 1912.86
• IUPAC Name: N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: CC1=CC(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)=NC1.CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C4CC4)=C3)cc(N3CC(O)(C4CC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)CC)C3)n2)cc1
• InChI: InChI=1S/C27H31N5O2S.C26H29N5O2S.C24H31N7O2S.C23H29N7O2S/c1-2-21(33)11-17-3-9-22(10-4-17)35-26-30-24(29-23-12-19(14-28-23)18-5-6-18)13-25(31-26)32-15-27(34,16-32)20-7-8-20;1-16-10-22(27-13-16)28-23-12-24(31-14-26(33,15-31)19-6-7-19)30-25(29-23)34-20-8-2-17(3-9-20)11-21(32)18-4-5-18;1-5-15(3)24(33)13-31(14-24)21-12-19(26-20-11-16(4)29-30-20)27-23(28-21)34-18-9-7-17(8-10-18)25-22(32)6-2;1-5-21(31)24-16-6-8-17(9-7-16)33-22-26-18(25-19-10-15(4)28-29-19)11-20(27-22)30-12-23(32,13-30)14(2)3/h3-4,9-10,12-13,18,20,34H,2,5-8,11,14-16H2,1H3,(H,28,29,30,31);2-3,8-10,12,18-19,33H,4-7,11,13-15H2,1H3,(H,27,28,29,30);7-12,15,33H,5-6,13-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);6-11,14,32H,5,12-13H2,1-4H3,(H,24,31)(H2,25,26,27,28,29)
• InChIKey: ABYXDCRIUPZUME-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 419.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1914.49
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The IUPAC name of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 157066830) is N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The canonical SMILES for N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CC1=CC(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)=NC1.CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C4CC4)=C3)cc(N3CC(O)(C4CC4)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)C)C3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)CC)C3)n2)cc1.

What is the InChIKey of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is ABYXDCRIUPZUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S.C26H29N5O2S.C24H31N7O2S.C23H29N7O2S/c1-2-21(33)11-17-3-9-22(10-4-17)35-26-30-24(29-23-12-19(14-28-23)18-5-6-18)13-25(31-26)32-15-27(34,16-32)20-7-8-20;1-16-10-22(27-13-16)28-23-12-24(31-14-26(33,15-31)19-6-7-19)30-25(29-23)34-20-8-2-17(3-9-20)11-21(32)18-4-5-18;1-5-15(3)24(33)13-31(14-24)21-12-19(26-20-11-16(4)29-30-20)27-23(28-21)34-18-9-7-17(8-10-18)25-22(32)6-2;1-5-21(31)24-16-6-8-17(9-7-16)33-22-26-18(25-19-10-15(4)28-29-19)11-20(27-22)30-12-23(32,13-30)14(2)3/h3-4,9-10,12-13,18,20,34H,2,5-8,11,14-16H2,1H3,(H,28,29,30,31);2-3,8-10,12,18-19,33H,4-7,11,13-15H2,1H3,(H,27,28,29,30);7-12,15,33H,5-6,13-14H2,1-4H3,(H,25,32)(H2,26,27,28,29,30);6-11,14,32H,5,12-13H2,1-4H3,(H,24,31)(H2,25,26,27,28,29).

What are the key properties of N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?

N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 1914.49 g/mol, XLogP of 16.46, 34 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;N-[4-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 157066830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).