2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

C28H50N10O4 — CID 19034509

About 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (PubChem CID 19034509) has the molecular formula C28H50N10O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
• PubChem CID: 19034509
• Molecular Formula: C28H50N10O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.40
• IUPAC Name: 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
• SMILES: CCC(CO)Nc1nc(NC(CC)CO)nc(C2CCCCC2c2nc(NC(CC)CO)nc(NC(CC)CO)n2)n1
• InChI: InChI=1S/C28H50N10O4/c1-5-17(13-39)29-25-33-23(34-26(37-25)30-18(6-2)14-40)21-11-9-10-12-22(21)24-35-27(31-19(7-3)15-41)38-28(36-24)32-20(8-4)16-42/h17-22,39-42H,5-16H2,1-4H3,(H2,29,30,33,34,37)(H2,31,32,35,36,38)
• InChIKey: MVEGCCINMMASJK-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 206.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

The IUPAC name of 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (CID 19034509) is 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.

What is the SMILES notation for 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

The canonical SMILES for 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(NC(CC)CO)nc(C2CCCCC2c2nc(NC(CC)CO)nc(NC(CC)CO)n2)n1.

What is the InChIKey of 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

The InChIKey is MVEGCCINMMASJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N10O4/c1-5-17(13-39)29-25-33-23(34-26(37-25)30-18(6-2)14-40)21-11-9-10-12-22(21)24-35-27(31-19(7-3)15-41)38-28(36-24)32-20(8-4)16-42/h17-22,39-42H,5-16H2,1-4H3,(H2,29,30,33,34,37)(H2,31,32,35,36,38).

What are the key properties of 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?

2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol has a molecular weight of 590.77 g/mol, XLogP of 2.23, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4,6-bis(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 19034509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).