tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

C30H32Cl3N5O3 — CID 67417813

About tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 67417813) has the molecular formula C30H32Cl3N5O3 and a molecular weight of 616.98 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 67417813
• Molecular Formula: C30H32Cl3N5O3
• Molecular Weight: 616.98 g/mol
• Exact Mass: 615.16
• IUPAC Name: tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4ccc(O)c(Cl)c4)nc32)C1
• InChI: InChI=1S/C30H32Cl3N5O3/c1-30(2,3)41-29(40)37-11-5-6-19(16-37)17-38-24(26-21(31)7-4-8-22(26)32)13-20-15-35-28(36-27(20)38)34-14-18-9-10-25(39)23(33)12-18/h4,7-10,12-13,15,19,39H,5-6,11,14,16-17H2,1-3H3,(H,34,35,36)
• InChIKey: FPMWZFXFQASDKJ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.98
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (CID 67417813) is tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4ccc(O)c(Cl)c4)nc32)C1.

What is the InChIKey of tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

The InChIKey is FPMWZFXFQASDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl3N5O3/c1-30(2,3)41-29(40)37-11-5-6-19(16-37)17-38-24(26-21(31)7-4-8-22(26)32)13-20-15-35-28(36-27(20)38)34-14-18-9-10-25(39)23(33)12-18/h4,7-10,12-13,15,19,39H,5-6,11,14,16-17H2,1-3H3,(H,34,35,36).

What are the key properties of tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 616.98 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67417813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).