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

C19H21F2N5O2 — CID 134164090

IUPAC4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)CF)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H21F2N5O2/c1-19(2,9-20)26-7-13(15-16(22)23-10-24-17(15)26)18(27)25-12-5-4-11(8-28-3)14(21)6-12/h4-7,10H,8-9H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyXPPKHJVWOQIMJC-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.26
Rot. Bonds6

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

4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164090) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164090
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)CF)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H21F2N5O2/c1-19(2,9-20)26-7-13(15-16(22)23-10-24-17(15)26)18(27)25-12-5-4-11(8-28-3)14(21)6-12/h4-7,10H,8-9H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyXPPKHJVWOQIMJC-UHFFFAOYSA-N
XLogP3.26
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164090) is 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2cn(C(C)(C)CF)c3ncnc(N)c23)cc1F.
What is the InChIKey of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is XPPKHJVWOQIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-19(2,9-20)26-7-13(15-16(22)23-10-24-17(15)26)18(27)25-12-5-4-11(8-28-3)14(21)6-12/h4-7,10H,8-9H2,1-3H3,(H,25,27)(H2,22,23,24).
What are the key properties of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-fluoro-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).