5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide

C31H32N8O7 — CID 89359110

IUPAC5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide
SMILESNc1ccc(OCC2OC(Nc3ncnc(NC(=O)Nc4ccccc4)c3N)C3OC(Cc4ccccc4)OC23)c(C(=O)NO)c1
InChIInChI=1S/C31H32N8O7/c32-18-11-12-21(20(14-18)29(40)39-42)43-15-22-25-26(46-23(45-25)13-17-7-3-1-4-8-17)30(44-22)37-27-24(33)28(35-16-34-27)38-31(41)36-19-9-5-2-6-10-19/h1-12,14,16,22-23,25-26,30,42H,13,15,32-33H2,(H,39,40)(H3,34,35,36,37,38,41)
InChIKeyUCRZLRPVNUATRM-UHFFFAOYSA-N
MW628.65 g/mol
LogP2.97
Rot. Bonds10

About 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide

5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide (PubChem CID 89359110) has the molecular formula C31H32N8O7 and a molecular weight of 628.65 g/mol. Its IUPAC name is 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide.

Molecular Properties

Compound Name5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide
PubChem CID89359110
Molecular FormulaC31H32N8O7
Molecular Weight628.65 g/mol
Exact Mass628.24
IUPAC Name5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide
SMILESNc1ccc(OCC2OC(Nc3ncnc(NC(=O)Nc4ccccc4)c3N)C3OC(Cc4ccccc4)OC23)c(C(=O)NO)c1
InChIInChI=1S/C31H32N8O7/c32-18-11-12-21(20(14-18)29(40)39-42)43-15-22-25-26(46-23(45-25)13-17-7-3-1-4-8-17)30(44-22)37-27-24(33)28(35-16-34-27)38-31(41)36-19-9-5-2-6-10-19/h1-12,14,16,22-23,25-26,30,42H,13,15,32-33H2,(H,39,40)(H3,34,35,36,37,38,41)
InChIKeyUCRZLRPVNUATRM-UHFFFAOYSA-N
XLogP2.97
TPSA217.23 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 52.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide?
The IUPAC name of 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide (CID 89359110) is 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide.
What is the SMILES notation for 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide?
The canonical SMILES for 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide is Nc1ccc(OCC2OC(Nc3ncnc(NC(=O)Nc4ccccc4)c3N)C3OC(Cc4ccccc4)OC23)c(C(=O)NO)c1.
What is the InChIKey of 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide?
The InChIKey is UCRZLRPVNUATRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O7/c32-18-11-12-21(20(14-18)29(40)39-42)43-15-22-25-26(46-23(45-25)13-17-7-3-1-4-8-17)30(44-22)37-27-24(33)28(35-16-34-27)38-31(41)36-19-9-5-2-6-10-19/h1-12,14,16,22-23,25-26,30,42H,13,15,32-33H2,(H,39,40)(H3,34,35,36,37,38,41).
What are the key properties of 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide?
5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide has a molecular weight of 628.65 g/mol, XLogP of 2.97, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-hydroxybenzamide is sourced from PubChem (CID 89359110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).