3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one

C24H28N6O — CID 119098908

IUPAC3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1
InChIInChI=1S/C24H28N6O/c1-15-11-19(16-5-6-20(27-14-16)28-18-8-10-26-23(18)31)29-22(12-15)30-21-13-17(7-9-25-21)24(2,3)4/h5-7,9,11-14,18H,8,10H2,1-4H3,(H,26,31)(H,27,28)(H,25,29,30)
InChIKeyQDSRJUXJXOWCSQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.19
Rot. Bonds5

About 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one

3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one (PubChem CID 119098908) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
PubChem CID119098908
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1
InChIInChI=1S/C24H28N6O/c1-15-11-19(16-5-6-20(27-14-16)28-18-8-10-26-23(18)31)29-22(12-15)30-21-13-17(7-9-25-21)24(2,3)4/h5-7,9,11-14,18H,8,10H2,1-4H3,(H,26,31)(H,27,28)(H,25,29,30)
InChIKeyQDSRJUXJXOWCSQ-UHFFFAOYSA-N
XLogP4.19
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The IUPAC name of 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one (CID 119098908) is 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The canonical SMILES for 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one is Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1.
What is the InChIKey of 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The InChIKey is QDSRJUXJXOWCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-15-11-19(16-5-6-20(27-14-16)28-18-8-10-26-23(18)31)29-22(12-15)30-21-13-17(7-9-25-21)24(2,3)4/h5-7,9,11-14,18H,8,10H2,1-4H3,(H,26,31)(H,27,28)(H,25,29,30).
What are the key properties of 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one has a molecular weight of 416.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 119098908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).