1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid

C24H27N5O2 — CID 119098910

IUPAC1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCC3C(=O)O)nc2)c1
InChIInChI=1S/C24H27N5O2/c1-15-11-18(16-5-6-22(26-14-16)29-10-8-19(29)23(30)31)27-21(12-15)28-20-13-17(7-9-25-20)24(2,3)4/h5-7,9,11-14,19H,8,10H2,1-4H3,(H,30,31)(H,25,27,28)
InChIKeyQFKBEQQDHYDUJB-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.55
Rot. Bonds5

About 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid

1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid (PubChem CID 119098910) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
PubChem CID119098910
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCC3C(=O)O)nc2)c1
InChIInChI=1S/C24H27N5O2/c1-15-11-18(16-5-6-22(26-14-16)29-10-8-19(29)23(30)31)27-21(12-15)28-20-13-17(7-9-25-20)24(2,3)4/h5-7,9,11-14,19H,8,10H2,1-4H3,(H,30,31)(H,25,27,28)
InChIKeyQFKBEQQDHYDUJB-UHFFFAOYSA-N
XLogP4.55
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid (CID 119098910) is 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid is Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCC3C(=O)O)nc2)c1.
What is the InChIKey of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The InChIKey is QFKBEQQDHYDUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15-11-18(16-5-6-22(26-14-16)29-10-8-19(29)23(30)31)27-21(12-15)28-20-13-17(7-9-25-20)24(2,3)4/h5-7,9,11-14,19H,8,10H2,1-4H3,(H,30,31)(H,25,27,28).
What are the key properties of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 119098910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).