3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol

C24H38N12O8 — CID 21351792

IUPAC3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(NCC(O)CO)nc(Nc2ccc(Nc3nc(NCC(O)CO)nc(NCC(O)CO)n3)cc2)n1
InChIInChI=1S/C24H38N12O8/c37-9-15(41)5-25-19-31-20(26-6-16(42)10-38)34-23(33-19)29-13-1-2-14(4-3-13)30-24-35-21(27-7-17(43)11-39)32-22(36-24)28-8-18(44)12-40/h1-4,15-18,37-44H,5-12H2,(H3,25,26,29,31,33,34)(H3,27,28,30,32,35,36)
InChIKeyQQHXBRUFNCLOSM-UHFFFAOYSA-N
MW622.64 g/mol
LogP-3.40
Rot. Bonds20

About 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol

3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol (PubChem CID 21351792) has the molecular formula C24H38N12O8 and a molecular weight of 622.64 g/mol. Its IUPAC name is 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
PubChem CID21351792
Molecular FormulaC24H38N12O8
Molecular Weight622.64 g/mol
Exact Mass622.29
IUPAC Name3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(NCC(O)CO)nc(Nc2ccc(Nc3nc(NCC(O)CO)nc(NCC(O)CO)n3)cc2)n1
InChIInChI=1S/C24H38N12O8/c37-9-15(41)5-25-19-31-20(26-6-16(42)10-38)34-23(33-19)29-13-1-2-14(4-3-13)30-24-35-21(27-7-17(43)11-39)32-22(36-24)28-8-18(44)12-40/h1-4,15-18,37-44H,5-12H2,(H3,25,26,29,31,33,34)(H3,27,28,30,32,35,36)
InChIKeyQQHXBRUFNCLOSM-UHFFFAOYSA-N
XLogP-3.40
TPSA311.36 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 5-3.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Analyze 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol (CID 21351792) is 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol is OCC(O)CNc1nc(NCC(O)CO)nc(Nc2ccc(Nc3nc(NCC(O)CO)nc(NCC(O)CO)n3)cc2)n1.
What is the InChIKey of 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
The InChIKey is QQHXBRUFNCLOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N12O8/c37-9-15(41)5-25-19-31-20(26-6-16(42)10-38)34-23(33-19)29-13-1-2-14(4-3-13)30-24-35-21(27-7-17(43)11-39)32-22(36-24)28-8-18(44)12-40/h1-4,15-18,37-44H,5-12H2,(H3,25,26,29,31,33,34)(H3,27,28,30,32,35,36).
What are the key properties of 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol has a molecular weight of 622.64 g/mol, XLogP of -3.40, 20 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 21351792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).