6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde

C19H22FN5O — CID 174161718

IUPAC6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESCc1c(Cc2ccnc(N)c2F)cncc1NC1CC2(C1)CN(C=O)C2
InChIInChI=1S/C19H22FN5O/c1-12-14(4-13-2-3-23-18(21)17(13)20)7-22-8-16(12)24-15-5-19(6-15)9-25(10-19)11-26/h2-3,7-8,11,15,24H,4-6,9-10H2,1H3,(H2,21,23)
InChIKeyCWNODGRJSUUIIJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.13
Rot. Bonds5

About 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde

6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde (PubChem CID 174161718) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde
PubChem CID174161718
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESCc1c(Cc2ccnc(N)c2F)cncc1NC1CC2(C1)CN(C=O)C2
InChIInChI=1S/C19H22FN5O/c1-12-14(4-13-2-3-23-18(21)17(13)20)7-22-8-16(12)24-15-5-19(6-15)9-25(10-19)11-26/h2-3,7-8,11,15,24H,4-6,9-10H2,1H3,(H2,21,23)
InChIKeyCWNODGRJSUUIIJ-UHFFFAOYSA-N
XLogP2.13
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The IUPAC name of 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde (CID 174161718) is 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde.
What is the SMILES notation for 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The canonical SMILES for 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde is Cc1c(Cc2ccnc(N)c2F)cncc1NC1CC2(C1)CN(C=O)C2.
What is the InChIKey of 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The InChIKey is CWNODGRJSUUIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-12-14(4-13-2-3-23-18(21)17(13)20)7-22-8-16(12)24-15-5-19(6-15)9-25(10-19)11-26/h2-3,7-8,11,15,24H,4-6,9-10H2,1H3,(H2,21,23).
What are the key properties of 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde?
6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde has a molecular weight of 355.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]amino]-2-azaspiro[3.3]heptane-2-carbaldehyde is sourced from PubChem (CID 174161718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).