5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C17H16FN7O — CID 118334979

IUPAC5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4ccc(F)cn4)c23)no1
InChIInChI=1S/C17H16FN7O/c1-10-6-13(24-26-10)8-21-16-15-14(22-17(19)23-16)4-5-25(15)9-12-3-2-11(18)7-20-12/h2-7H,8-9H2,1H3,(H3,19,21,22,23)
InChIKeyMJSATGHBUPFMQD-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.50
Rot. Bonds5

About 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118334979) has the molecular formula C17H16FN7O and a molecular weight of 353.36 g/mol. Its IUPAC name is 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118334979
Molecular FormulaC17H16FN7O
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4ccc(F)cn4)c23)no1
InChIInChI=1S/C17H16FN7O/c1-10-6-13(24-26-10)8-21-16-15-14(22-17(19)23-16)4-5-25(15)9-12-3-2-11(18)7-20-12/h2-7H,8-9H2,1H3,(H3,19,21,22,23)
InChIKeyMJSATGHBUPFMQD-UHFFFAOYSA-N
XLogP2.50
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118334979) is 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(CNc2nc(N)nc3ccn(Cc4ccc(F)cn4)c23)no1.
What is the InChIKey of 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is MJSATGHBUPFMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O/c1-10-6-13(24-26-10)8-21-16-15-14(22-17(19)23-16)4-5-25(15)9-12-3-2-11(18)7-20-12/h2-7H,8-9H2,1H3,(H3,19,21,22,23).
What are the key properties of 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 353.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118334979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).