Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

C₆₆H₉₄ClF₆N₂₁O₆ — CID 158631839

About Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 158631839) has the molecular formula C₆₆H₉₄ClF₆N₂₁O₆ and a molecular weight of 1427.06 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 158631839
• Molecular Formula: C₆₆H₉₄ClF₆N₂₁O₆
• Molecular Weight: 1427.06 g/mol
• Exact Mass: 1425.73
• IUPAC Name: tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.COC(=O)N1CCN(c2cc(-n3ccc(C)n3)nc(NC3CCC(F)(F)CC3)n2)CC1.Cc1ccn(-c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C23H33F2N7O2.C20H27F2N7O2.C14H16ClF2N5.C9H18N2O2/c1-16-7-10-32(29-16)19-15-18(27-20(28-19)26-17-5-8-23(24,25)9-6-17)30-11-13-31(14-12-30)21(33)34-22(2,3)4;1-14-5-8-29(26-14)17-13-16(27-9-11-28(12-10-27)19(30)31-2)24-18(25-17)23-15-3-6-20(21,22)7-4-15;1-9-4-7-22(21-9)12-8-11(15)19-13(20-12)18-10-2-5-14(16,17)6-3-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7,10,15,17H,5-6,8-9,11-14H2,1-4H3,(H,26,27,28);5,8,13,15H,3-4,6-7,9-12H2,1-2H3,(H,23,24,25);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);10H,4-7H2,1-3H3
• InChIKey: HZHGHLDUPSWFKN-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 274.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.06
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 158631839) is tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.COC(=O)N1CCN(c2cc(-n3ccc(C)n3)nc(NC3CCC(F)(F)CC3)n2)CC1.Cc1ccn(-c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is HZHGHLDUPSWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N7O2.C20H27F2N7O2.C14H16ClF2N5.C9H18N2O2/c1-16-7-10-32(29-16)19-15-18(27-20(28-19)26-17-5-8-23(24,25)9-6-17)30-11-13-31(14-12-30)21(33)34-22(2,3)4;1-14-5-8-29(26-14)17-13-16(27-9-11-28(12-10-27)19(30)31-2)24-18(25-17)23-15-3-6-20(21,22)7-4-15;1-9-4-7-22(21-9)12-8-11(15)19-13(20-12)18-10-2-5-14(16,17)6-3-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7,10,15,17H,5-6,8-9,11-14H2,1-4H3,(H,26,27,28);5,8,13,15H,3-4,6-7,9-12H2,1-2H3,(H,23,24,25);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);10H,4-7H2,1-3H3.

What are the key properties of Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?

Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1427.06 g/mol, XLogP of 11.31, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine;methyl 4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158631839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158631839 — identifiers, structure, computed properties (public domain)

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