(3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol

C40H51N9O6 — CID 135257872

IUPAC(3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1cc2c(c(-c3ccc4ccnc(COc5cnc(N)nc5N[C@@H](CCC)CCO)c4c3)c1)OCO2
InChIInChI=1S/C40H51N9O6/c1-3-6-28(12-15-50)46-37-34(21-44-39(41)48-37)52-17-5-8-25-18-31(36-33(19-25)54-24-55-36)27-10-9-26-11-14-43-32(30(26)20-27)23-53-35-22-45-40(42)49-38(35)47-29(7-4-2)13-16-51/h9-11,14,18-22,28-29,50-51H,3-8,12-13,15-17,23-24H2,1-2H3,(H3,41,44,46,48)(H3,42,45,47,49)/t28-,29-/m0/s1
InChIKeyHQPYJAAHOMIQHC-VMPREFPWSA-N
MW753.91 g/mol
LogP5.89
Rot. Bonds21

About (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol

(3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 135257872) has the molecular formula C40H51N9O6 and a molecular weight of 753.91 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol
PubChem CID135257872
Molecular FormulaC40H51N9O6
Molecular Weight753.91 g/mol
Exact Mass753.40
IUPAC Name(3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1cc2c(c(-c3ccc4ccnc(COc5cnc(N)nc5N[C@@H](CCC)CCO)c4c3)c1)OCO2
InChIInChI=1S/C40H51N9O6/c1-3-6-28(12-15-50)46-37-34(21-44-39(41)48-37)52-17-5-8-25-18-31(36-33(19-25)54-24-55-36)27-10-9-26-11-14-43-32(30(26)20-27)23-53-35-22-45-40(42)49-38(35)47-29(7-4-2)13-16-51/h9-11,14,18-22,28-29,50-51H,3-8,12-13,15-17,23-24H2,1-2H3,(H3,41,44,46,48)(H3,42,45,47,49)/t28-,29-/m0/s1
InChIKeyHQPYJAAHOMIQHC-VMPREFPWSA-N
XLogP5.89
TPSA217.93 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500753.91
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
The IUPAC name of (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol (CID 135257872) is (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol.
What is the SMILES notation for (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
The canonical SMILES for (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1cc2c(c(-c3ccc4ccnc(COc5cnc(N)nc5N[C@@H](CCC)CCO)c4c3)c1)OCO2.
What is the InChIKey of (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
The InChIKey is HQPYJAAHOMIQHC-VMPREFPWSA-N. The full InChI is InChI=1S/C40H51N9O6/c1-3-6-28(12-15-50)46-37-34(21-44-39(41)48-37)52-17-5-8-25-18-31(36-33(19-25)54-24-55-36)27-10-9-26-11-14-43-32(30(26)20-27)23-53-35-22-45-40(42)49-38(35)47-29(7-4-2)13-16-51/h9-11,14,18-22,28-29,50-51H,3-8,12-13,15-17,23-24H2,1-2H3,(H3,41,44,46,48)(H3,42,45,47,49)/t28-,29-/m0/s1.
What are the key properties of (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
(3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 753.91 g/mol, XLogP of 5.89, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 135257872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).