tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid

C21H33ClN4O4 — CID 146563032

About tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid

tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid (PubChem CID 146563032) has the molecular formula C21H33ClN4O4 and a molecular weight of 440.97 g/mol. Its IUPAC name is tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
• PubChem CID: 146563032
• Molecular Formula: C21H33ClN4O4
• Molecular Weight: 440.97 g/mol
• Exact Mass: 440.22
• IUPAC Name: tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
• SMILES: CCOC(OCC)c1cc2cnc(Cl)nc2n1C(CN(C(=O)O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C21H33ClN4O4/c1-8-29-18(30-9-2)15-10-14-11-23-19(22)24-17(14)26(15)16(13(3)4)12-25(20(27)28)21(5,6)7/h10-11,13,16,18H,8-9,12H2,1-7H3,(H,27,28)
• InChIKey: CXFJYNMBFVXCHC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?

The IUPAC name of tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid (CID 146563032) is tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid is CCOC(OCC)c1cc2cnc(Cl)nc2n1C(CN(C(=O)O)C(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?

The InChIKey is CXFJYNMBFVXCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O4/c1-8-29-18(30-9-2)15-10-14-11-23-19(22)24-17(14)26(15)16(13(3)4)12-25(20(27)28)21(5,6)7/h10-11,13,16,18H,8-9,12H2,1-7H3,(H,27,28).

What are the key properties of tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?

tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid has a molecular weight of 440.97 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid is sourced from PubChem (CID 146563032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).