4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C22H22FN5O2S — CID 134164087

IUPAC4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C22H22FN5O2S/c1-22(2,17-5-4-8-31-17)28-10-15(18-19(24)25-12-26-20(18)28)21(29)27-14-7-6-13(11-30-3)16(23)9-14/h4-10,12H,11H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyGBZWXSKOYDKHKZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.40
Rot. Bonds6

About 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164087) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164087
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C22H22FN5O2S/c1-22(2,17-5-4-8-31-17)28-10-15(18-19(24)25-12-26-20(18)28)21(29)27-14-7-6-13(11-30-3)16(23)9-14/h4-10,12H,11H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyGBZWXSKOYDKHKZ-UHFFFAOYSA-N
XLogP4.40
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164087) is 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is GBZWXSKOYDKHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-22(2,17-5-4-8-31-17)28-10-15(18-19(24)25-12-26-20(18)28)21(29)27-14-7-6-13(11-30-3)16(23)9-14/h4-10,12H,11H2,1-3H3,(H,27,29)(H2,24,25,26).
What are the key properties of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).