tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline

C46H51Cl3N12O4 — CID 160748640

About tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline

tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline (PubChem CID 160748640) has the molecular formula C46H51Cl3N12O4 and a molecular weight of 942.35 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline
• PubChem CID: 160748640
• Molecular Formula: C46H51Cl3N12O4
• Molecular Weight: 942.35 g/mol
• Exact Mass: 940.32
• IUPAC Name: tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline
• SMILES: CC(C)(C)OC(=O)N1CCC(n2ccc3c(Cl)ncnc32)CC1.[C-]#[N+]c1ccc(N)c(Cl)c1.[C-]#[N+]c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
• InChI: InChI=1S/C23H25ClN6O2.C16H21ClN4O2.C7H5ClN2/c1-23(2,3)32-22(31)29-10-7-16(8-11-29)30-12-9-17-20(26-14-27-21(17)30)28-19-6-5-15(25-4)13-18(19)24;1-16(2,3)23-15(22)20-7-4-11(5-8-20)21-9-6-12-13(17)18-10-19-14(12)21;1-10-5-2-3-7(9)6(8)4-5/h5-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,26,27,28);6,9-11H,4-5,7-8H2,1-3H3;2-4H,9H2
• InChIKey: RWNFDSOZBIOHDR-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 167.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.35
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline?

The IUPAC name of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline (CID 160748640) is tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline.

What is the SMILES notation for tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline?

The canonical SMILES for tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline is CC(C)(C)OC(=O)N1CCC(n2ccc3c(Cl)ncnc32)CC1.[C-]#[N+]c1ccc(N)c(Cl)c1.[C-]#[N+]c1ccc(Nc2ncnc3c2ccn3C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.

What is the InChIKey of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline?

The InChIKey is RWNFDSOZBIOHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2.C16H21ClN4O2.C7H5ClN2/c1-23(2,3)32-22(31)29-10-7-16(8-11-29)30-12-9-17-20(26-14-27-21(17)30)28-19-6-5-15(25-4)13-18(19)24;1-16(2,3)23-15(22)20-7-4-11(5-8-20)21-9-6-12-13(17)18-10-19-14(12)21;1-10-5-2-3-7(9)6(8)4-5/h5-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,26,27,28);6,9-11H,4-5,7-8H2,1-3H3;2-4H,9H2.

What are the key properties of tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline?

tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline has a molecular weight of 942.35 g/mol, XLogP of 12.08, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline is sourced from PubChem (CID 160748640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).