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

C21H33ClN4O4 — CID 146563032

IUPACtert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CN(C(=O)O)C(C)(C)C)C(C)C
InChIInChI=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)
InChIKeyCXFJYNMBFVXCHC-UHFFFAOYSA-N
MW440.97 g/mol
LogP5.13
Rot. Bonds9

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 Nametert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
PubChem CID146563032
Molecular FormulaC21H33ClN4O4
Molecular Weight440.97 g/mol
Exact Mass440.22
IUPAC Nametert-butyl-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CN(C(=O)O)C(C)(C)C)C(C)C
InChIInChI=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)
InChIKeyCXFJYNMBFVXCHC-UHFFFAOYSA-N
XLogP5.13
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).