(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide

C76H87N23O4 — CID 160597660

About (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide

(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide (PubChem CID 160597660) has the molecular formula C76H87N23O4 and a molecular weight of 1386.69 g/mol. Its IUPAC name is (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide.

Molecular Properties

• Compound Name: (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide
• PubChem CID: 160597660
• Molecular Formula: C76H87N23O4
• Molecular Weight: 1386.69 g/mol
• Exact Mass: 1385.73
• IUPAC Name: (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide
• SMILES: CC(=O)N[C@@H]1CCC[C@@H]1CNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.CC(=O)N[C@H]1CCC[C@@H]1CNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@H](O)[C@@H]4O)n3)c2)cn1
• InChI: InChI=1S/2C26H30N8O.C24H27N7O2/c2*1-17(35)31-24-9-5-8-20(24)11-27-26-23(22-13-30-34(3)16-22)14-28-25(32-26)19-7-4-6-18(10-19)21-12-29-33(2)15-21;1-30-13-17(10-26-30)15-5-3-6-16(9-15)23-25-12-19(18-11-27-31(2)14-18)24(29-23)28-20-7-4-8-21(32)22(20)33/h2*4,6-7,10,12-16,20,24H,5,8-9,11H2,1-3H3,(H,31,35)(H,27,28,32);3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29)/t20-,24+;20-,24-;20-,21-,22+/m110/s1
• InChIKey: RDVTVTQYAGOVOS-NWBBETCGSA-N
• XLogP: 9.95
• TPSA: 319.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1386.69
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?

The IUPAC name of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide (CID 160597660) is (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide.

What is the SMILES notation for (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?

The canonical SMILES for (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide is CC(=O)N[C@@H]1CCC[C@@H]1CNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.CC(=O)N[C@H]1CCC[C@@H]1CNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@H](O)[C@@H]4O)n3)c2)cn1.

What is the InChIKey of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?

The InChIKey is RDVTVTQYAGOVOS-NWBBETCGSA-N. The full InChI is InChI=1S/2C26H30N8O.C24H27N7O2/c2*1-17(35)31-24-9-5-8-20(24)11-27-26-23(22-13-30-34(3)16-22)14-28-25(32-26)19-7-4-6-18(10-19)21-12-29-33(2)15-21;1-30-13-17(10-26-30)15-5-3-6-16(9-15)23-25-12-19(18-11-27-31(2)14-18)24(29-23)28-20-7-4-8-21(32)22(20)33/h2*4,6-7,10,12-16,20,24H,5,8-9,11H2,1-3H3,(H,31,35)(H,27,28,32);3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29)/t20-,24+;20-,24-;20-,21-,22+/m110/s1.

What are the key properties of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?

(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide has a molecular weight of 1386.69 g/mol, XLogP of 9.95, 19 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;N-[(1S,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide;N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide is sourced from PubChem (CID 160597660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).