tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate

C33H36ClN7O4 — CID 118025600

About tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 118025600) has the molecular formula C33H36ClN7O4 and a molecular weight of 630.15 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 118025600
• Molecular Formula: C33H36ClN7O4
• Molecular Weight: 630.15 g/mol
• Exact Mass: 629.25
• IUPAC Name: tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate
• SMILES: C=CC(=O)Nc1ccc(CNC(=O)C2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C33H36ClN7O4/c1-5-28(42)38-22-12-10-20(11-13-22)15-36-30(43)21-14-23(19-41(18-21)32(44)45-33(2,3)4)39-31-37-17-26(34)29(40-31)25-16-35-27-9-7-6-8-24(25)27/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,36,43)(H,38,42)(H,37,39,40)
• InChIKey: SDLUAXMNMSYJTE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.15
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 118025600) is tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate is C=CC(=O)Nc1ccc(CNC(=O)C2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is SDLUAXMNMSYJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O4/c1-5-28(42)38-22-12-10-20(11-13-22)15-36-30(43)21-14-23(19-41(18-21)32(44)45-33(2,3)4)39-31-37-17-26(34)29(40-31)25-16-35-27-9-7-6-8-24(25)27/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,36,43)(H,38,42)(H,37,39,40).

What are the key properties of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 630.15 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118025600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).