4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C11H13ClFN5O — CID 126698443

IUPAC4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)(CF)n1c(Cl)c(C(N)=O)c2c(N)ncnc21
InChIInChI=1S/C11H13ClFN5O/c1-11(2,3-13)18-7(12)5(9(15)19)6-8(14)16-4-17-10(6)18/h4H,3H2,1-2H3,(H2,15,19)(H2,14,16,17)
InChIKeyXWFMJPBYEYAIBM-UHFFFAOYSA-N
MW285.71 g/mol
LogP1.47
Rot. Bonds3

About 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 126698443) has the molecular formula C11H13ClFN5O and a molecular weight of 285.71 g/mol. Its IUPAC name is 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID126698443
Molecular FormulaC11H13ClFN5O
Molecular Weight285.71 g/mol
Exact Mass285.08
IUPAC Name4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)(CF)n1c(Cl)c(C(N)=O)c2c(N)ncnc21
InChIInChI=1S/C11H13ClFN5O/c1-11(2,3-13)18-7(12)5(9(15)19)6-8(14)16-4-17-10(6)18/h4H,3H2,1-2H3,(H2,15,19)(H2,14,16,17)
InChIKeyXWFMJPBYEYAIBM-UHFFFAOYSA-N
XLogP1.47
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 126698443) is 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CC(C)(CF)n1c(Cl)c(C(N)=O)c2c(N)ncnc21.
What is the InChIKey of 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is XWFMJPBYEYAIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5O/c1-11(2,3-13)18-7(12)5(9(15)19)6-8(14)16-4-17-10(6)18/h4H,3H2,1-2H3,(H2,15,19)(H2,14,16,17).
What are the key properties of 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 285.71 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 126698443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).