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

C21H24FN5O2 — CID 134164099

IUPAC4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)C3CC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C21H24FN5O2/c1-21(2,13-5-6-13)27-9-15(17-18(23)24-11-25-19(17)27)20(28)26-14-7-4-12(10-29-3)16(22)8-14/h4,7-9,11,13H,5-6,10H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyVJLORJKGGFHEMR-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.70
Rot. Bonds6

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

4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164099) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164099
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)C3CC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C21H24FN5O2/c1-21(2,13-5-6-13)27-9-15(17-18(23)24-11-25-19(17)27)20(28)26-14-7-4-12(10-29-3)16(22)8-14/h4,7-9,11,13H,5-6,10H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyVJLORJKGGFHEMR-UHFFFAOYSA-N
XLogP3.70
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164099) is 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2cn(C(C)(C)C3CC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VJLORJKGGFHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,13-5-6-13)27-9-15(17-18(23)24-11-25-19(17)27)20(28)26-14-7-4-12(10-29-3)16(22)8-14/h4,7-9,11,13H,5-6,10H2,1-3H3,(H,26,28)(H2,23,24,25).
What are the key properties of 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(2-cyclopropylpropan-2-yl)-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).