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

C32H34ClN7O4 — CID 118034504

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

tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 118034504) has the molecular formula C32H34ClN7O4 and a molecular weight of 616.12 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 118034504
• Molecular Formula: C32H34ClN7O4
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.24
• IUPAC Name: tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
• SMILES: C=CC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C32H34ClN7O4/c1-5-27(41)36-20-10-12-21(13-11-20)37-29(42)19-14-22(18-40(17-19)31(43)44-32(2,3)4)38-30-35-16-25(33)28(39-30)24-15-34-26-9-7-6-8-23(24)26/h5-13,15-16,19,22,34H,1,14,17-18H2,2-4H3,(H,36,41)(H,37,42)(H,35,38,39)/t19-,22+/m1/s1
• InChIKey: WERGERCCOCUFBG-KNQAVFIVSA-N
• XLogP: 6.08
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	6.08
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 (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate (CID 118034504) is tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate.

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

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

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

The InChIKey is WERGERCCOCUFBG-KNQAVFIVSA-N. The full InChI is InChI=1S/C32H34ClN7O4/c1-5-27(41)36-20-10-12-21(13-11-20)37-29(42)19-14-22(18-40(17-19)31(43)44-32(2,3)4)38-30-35-16-25(33)28(39-30)24-15-34-26-9-7-6-8-23(24)26/h5-13,15-16,19,22,34H,1,14,17-18H2,2-4H3,(H,36,41)(H,37,42)(H,35,38,39)/t19-,22+/m1/s1.

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

tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 616.12 g/mol, XLogP of 6.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118034504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).