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

C19H22FN5O2 — CID 134164079

IUPAC4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H22FN5O2/c1-19(2,3)25-8-13(15-16(21)22-10-23-17(15)25)18(26)24-12-6-5-11(9-27-4)14(20)7-12/h5-8,10H,9H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyFWPDRBFEMDARBJ-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.31
Rot. Bonds4

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

4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164079) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164079
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H22FN5O2/c1-19(2,3)25-8-13(15-16(21)22-10-23-17(15)25)18(26)24-12-6-5-11(9-27-4)14(20)7-12/h5-8,10H,9H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyFWPDRBFEMDARBJ-UHFFFAOYSA-N
XLogP3.31
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164079) is 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2cn(C(C)(C)C)c3ncnc(N)c23)cc1F.
What is the InChIKey of 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FWPDRBFEMDARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-19(2,3)25-8-13(15-16(21)22-10-23-17(15)25)18(26)24-12-6-5-11(9-27-4)14(20)7-12/h5-8,10H,9H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-tert-butyl-N-[3-fluoro-4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).