N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine

C18H22FN5 — CID 174161712

IUPACN-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine
SMILESCc1c(Cc2ccnc(N)c2F)cncc1NC1CC2(CNC2)C1
InChIInChI=1S/C18H22FN5/c1-11-13(4-12-2-3-23-17(20)16(12)19)7-21-8-15(11)24-14-5-18(6-14)9-22-10-18/h2-3,7-8,14,22,24H,4-6,9-10H2,1H3,(H2,20,23)
InChIKeyZHZAODWXKAMXMY-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.26
Rot. Bonds4

About N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine

N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine (PubChem CID 174161712) has the molecular formula C18H22FN5 and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine
PubChem CID174161712
Molecular FormulaC18H22FN5
Molecular Weight327.41 g/mol
Exact Mass327.19
IUPAC NameN-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine
SMILESCc1c(Cc2ccnc(N)c2F)cncc1NC1CC2(CNC2)C1
InChIInChI=1S/C18H22FN5/c1-11-13(4-12-2-3-23-17(20)16(12)19)7-21-8-15(11)24-14-5-18(6-14)9-22-10-18/h2-3,7-8,14,22,24H,4-6,9-10H2,1H3,(H2,20,23)
InChIKeyZHZAODWXKAMXMY-UHFFFAOYSA-N
XLogP2.26
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine (CID 174161712) is N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine is Cc1c(Cc2ccnc(N)c2F)cncc1NC1CC2(CNC2)C1.
What is the InChIKey of N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is ZHZAODWXKAMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5/c1-11-13(4-12-2-3-23-17(20)16(12)19)7-21-8-15(11)24-14-5-18(6-14)9-22-10-18/h2-3,7-8,14,22,24H,4-6,9-10H2,1H3,(H2,20,23).
What are the key properties of N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine?
N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 327.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-4-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 174161712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).