tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine

C126H168Cl5N25O19 — CID 158498657

About tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine

tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 158498657) has the molecular formula C126H168Cl5N25O19 and a molecular weight of 2514.15 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 158498657
• Molecular Formula: C126H168Cl5N25O19
• Molecular Weight: 2514.15 g/mol
• Exact Mass: 2510.14
• IUPAC Name: tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine
• SMILES: CC(=O)NCC1CCC(Nc2nc(Cl)nc3c2ccn3C)CC1.CC(C)(C)OC(=O)NC1CCC(CO)C(NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CO)C(NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@H](CO)C(NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)Nc1ccc(CO)nc1.Cn1ccc2c(Cl)nc(Cl)nc21.Cn1ccc2c(NC3CCC(CO)/C(=N/C(=O)c4ccccc4)C3)nc(Cl)nc21.Cn1ccc2c(NC3CCC(CO)CC3)nc(Cl)nc21
• InChI: InChI=1S/C21H22ClN5O2.3C19H28N2O4.C16H22ClN5O.C14H19ClN4O.C11H16N2O3.C7H5Cl2N3/c1-27-10-9-16-18(25-21(22)26-19(16)27)23-15-8-7-14(12-28)17(11-15)24-20(29)13-5-3-2-4-6-13;3*1-19(2,3)25-18(24)20-15-10-9-14(12-22)16(11-15)21-17(23)13-7-5-4-6-8-13;1-10(23)18-9-11-3-5-12(6-4-11)19-14-13-7-8-22(2)15(13)21-16(17)20-14;1-19-7-6-11-12(17-14(15)18-13(11)19)16-10-4-2-9(8-20)3-5-10;1-11(2,3)16-10(15)13-8-4-5-9(7-14)12-6-8;1-12-3-2-4-5(8)10-7(9)11-6(4)12/h2-6,9-10,14-15,28H,7-8,11-12H2,1H3,(H,23,25,26);3*4-8,14-16,22H,9-12H2,1-3H3,(H,20,24)(H,21,23);7-8,11-12H,3-6,9H2,1-2H3,(H,18,23)(H,19,20,21);6-7,9-10,20H,2-5,8H2,1H3,(H,16,17,18);4-6,14H,7H2,1-3H3,(H,13,15);2-3H,1H3/b24-17+;;;;;;;/t;14-,15+,16?;14-,15-,16?;;;;;/m.11...../s1
• InChIKey: HJPNSNGIUQEJHL-QUCSJOPPSA-N
• XLogP: 20.40
• TPSA: 592.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2514.15
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine (CID 158498657) is tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine is CC(=O)NCC1CCC(Nc2nc(Cl)nc3c2ccn3C)CC1.CC(C)(C)OC(=O)NC1CCC(CO)C(NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CO)C(NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@H](CO)C(NC(=O)c2ccccc2)C1.CC(C)(C)OC(=O)Nc1ccc(CO)nc1.Cn1ccc2c(Cl)nc(Cl)nc21.Cn1ccc2c(NC3CCC(CO)/C(=N/C(=O)c4ccccc4)C3)nc(Cl)nc21.Cn1ccc2c(NC3CCC(CO)CC3)nc(Cl)nc21.

What is the InChIKey of tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine?

The InChIKey is HJPNSNGIUQEJHL-QUCSJOPPSA-N. The full InChI is InChI=1S/C21H22ClN5O2.3C19H28N2O4.C16H22ClN5O.C14H19ClN4O.C11H16N2O3.C7H5Cl2N3/c1-27-10-9-16-18(25-21(22)26-19(16)27)23-15-8-7-14(12-28)17(11-15)24-20(29)13-5-3-2-4-6-13;3*1-19(2,3)25-18(24)20-15-10-9-14(12-22)16(11-15)21-17(23)13-7-5-4-6-8-13;1-10(23)18-9-11-3-5-12(6-4-11)19-14-13-7-8-22(2)15(13)21-16(17)20-14;1-19-7-6-11-12(17-14(15)18-13(11)19)16-10-4-2-9(8-20)3-5-10;1-11(2,3)16-10(15)13-8-4-5-9(7-14)12-6-8;1-12-3-2-4-5(8)10-7(9)11-6(4)12/h2-6,9-10,14-15,28H,7-8,11-12H2,1H3,(H,23,25,26);3*4-8,14-16,22H,9-12H2,1-3H3,(H,20,24)(H,21,23);7-8,11-12H,3-6,9H2,1-2H3,(H,18,23)(H,19,20,21);6-7,9-10,20H,2-5,8H2,1H3,(H,16,17,18);4-6,14H,7H2,1-3H3,(H,13,15);2-3H,1H3/b24-17+;;;;;;;/t;14-,15+,16?;14-,15-,16?;;;;;/m.11...../s1.

What are the key properties of tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine?

tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 2514.15 g/mol, XLogP of 20.40, 25 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[(1R,4S)-3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[3-benzamido-4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate;[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanol;N-[[4-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]acetamide;N-[5-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclohexylidene]benzamide;2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158498657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).