4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

C20H25N5O2 — CID 172817637

IUPAC4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCOCc1ccc(N(C)C(=O)c2nc(N)c3c(C(C)(C)C)c[nH]c3n2)cc1
InChIInChI=1S/C20H25N5O2/c1-20(2,3)14-10-22-17-15(14)16(21)23-18(24-17)19(26)25(4)13-8-6-12(7-9-13)11-27-5/h6-10H,11H2,1-5H3,(H3,21,22,23,24)
InChIKeyTUCUTBJMRNMVAE-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.26
Rot. Bonds4

About 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 172817637) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID172817637
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCOCc1ccc(N(C)C(=O)c2nc(N)c3c(C(C)(C)C)c[nH]c3n2)cc1
InChIInChI=1S/C20H25N5O2/c1-20(2,3)14-10-22-17-15(14)16(21)23-18(24-17)19(26)25(4)13-8-6-12(7-9-13)11-27-5/h6-10H,11H2,1-5H3,(H3,21,22,23,24)
InChIKeyTUCUTBJMRNMVAE-UHFFFAOYSA-N
XLogP3.26
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 172817637) is 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is COCc1ccc(N(C)C(=O)c2nc(N)c3c(C(C)(C)C)c[nH]c3n2)cc1.
What is the InChIKey of 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is TUCUTBJMRNMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-20(2,3)14-10-22-17-15(14)16(21)23-18(24-17)19(26)25(4)13-8-6-12(7-9-13)11-27-5/h6-10H,11H2,1-5H3,(H3,21,22,23,24).
What are the key properties of 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-N-[4-(methoxymethyl)phenyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 172817637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).