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

C19H22FN5O3 — CID 155073850

IUPAC4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)CO)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H22FN5O3/c1-19(2,9-26)25-7-13(15-16(21)22-10-23-17(15)25)18(27)24-12-5-4-11(8-28-3)14(20)6-12/h4-7,10,26H,8-9H2,1-3H3,(H,24,27)(H2,21,22,23)
InChIKeyZIOCMAQASWSEPR-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.28
Rot. Bonds6

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

4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 155073850) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID155073850
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)CO)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H22FN5O3/c1-19(2,9-26)25-7-13(15-16(21)22-10-23-17(15)25)18(27)24-12-5-4-11(8-28-3)14(20)6-12/h4-7,10,26H,8-9H2,1-3H3,(H,24,27)(H2,21,22,23)
InChIKeyZIOCMAQASWSEPR-UHFFFAOYSA-N
XLogP2.28
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
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-(1-hydroxy-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-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 155073850) is 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-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-hydroxy-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-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2cn(C(C)(C)CO)c3ncnc(N)c23)cc1F.
What is the InChIKey of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZIOCMAQASWSEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-19(2,9-26)25-7-13(15-16(21)22-10-23-17(15)25)18(27)24-12-5-4-11(8-28-3)14(20)6-12/h4-7,10,26H,8-9H2,1-3H3,(H,24,27)(H2,21,22,23).
What are the key properties of 4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 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-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 155073850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).