4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one

C24H36N12O3 — CID 21103959

IUPAC4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)N4CCNC(=O)C4)c(O)c3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C24H36N12O3/c25-13-5-14(26)9-35(8-13)23-31-22(32-24(33-23)36-10-15(27)6-16(28)11-36)30-17-1-2-18(19(37)7-17)21(39)34-4-3-29-20(38)12-34/h1-2,7,13-16,37H,3-6,8-12,25-28H2,(H,29,38)(H,30,31,32,33)
InChIKeyPPQIDMHIJYUQKT-UHFFFAOYSA-N
MW540.63 g/mol
LogP-2.38
Rot. Bonds5

About 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one

4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one (PubChem CID 21103959) has the molecular formula C24H36N12O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one
PubChem CID21103959
Molecular FormulaC24H36N12O3
Molecular Weight540.63 g/mol
Exact Mass540.30
IUPAC Name4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)N4CCNC(=O)C4)c(O)c3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C24H36N12O3/c25-13-5-14(26)9-35(8-13)23-31-22(32-24(33-23)36-10-15(27)6-16(28)11-36)30-17-1-2-18(19(37)7-17)21(39)34-4-3-29-20(38)12-34/h1-2,7,13-16,37H,3-6,8-12,25-28H2,(H,29,38)(H,30,31,32,33)
InChIKeyPPQIDMHIJYUQKT-UHFFFAOYSA-N
XLogP-2.38
TPSA230.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 5-2.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one?
The IUPAC name of 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one (CID 21103959) is 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one is NC1CC(N)CN(c2nc(Nc3ccc(C(=O)N4CCNC(=O)C4)c(O)c3)nc(N3CC(N)CC(N)C3)n2)C1.
What is the InChIKey of 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one?
The InChIKey is PPQIDMHIJYUQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N12O3/c25-13-5-14(26)9-35(8-13)23-31-22(32-24(33-23)36-10-15(27)6-16(28)11-36)30-17-1-2-18(19(37)7-17)21(39)34-4-3-29-20(38)12-34/h1-2,7,13-16,37H,3-6,8-12,25-28H2,(H,29,38)(H,30,31,32,33).
What are the key properties of 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one?
4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one has a molecular weight of 540.63 g/mol, XLogP of -2.38, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoyl]piperazin-2-one is sourced from PubChem (CID 21103959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).