2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid

C24H29N5O2 — CID 119099055

IUPAC2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(NC(C)(C)C(=O)O)nc2)c1
InChIInChI=1S/C24H29N5O2/c1-15-11-18(16-7-8-19(26-14-16)29-24(5,6)22(30)31)27-21(12-15)28-20-13-17(9-10-25-20)23(2,3)4/h7-14H,1-6H3,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyJJUWCSIWKFWKAC-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.16
Rot. Bonds6

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

2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid (PubChem CID 119099055) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid
PubChem CID119099055
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(NC(C)(C)C(=O)O)nc2)c1
InChIInChI=1S/C24H29N5O2/c1-15-11-18(16-7-8-19(26-14-16)29-24(5,6)22(30)31)27-21(12-15)28-20-13-17(9-10-25-20)23(2,3)4/h7-14H,1-6H3,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyJJUWCSIWKFWKAC-UHFFFAOYSA-N
XLogP5.16
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid (CID 119099055) is 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid is Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(NC(C)(C)C(=O)O)nc2)c1.
What is the InChIKey of 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid?
The InChIKey is JJUWCSIWKFWKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-15-11-18(16-7-8-19(26-14-16)29-24(5,6)22(30)31)27-21(12-15)28-20-13-17(9-10-25-20)23(2,3)4/h7-14H,1-6H3,(H,26,29)(H,30,31)(H,25,27,28).
What are the key properties of 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid?
2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid has a molecular weight of 419.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119099055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).