2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide

C45H44N8O7 — CID 70473009

IUPAC2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide
SMILESCOc1nc(Nc2ccc(C(CCN(C(C)C)C(C)C)(C(N)=O)c3ccccn3)cc2)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1
InChIInChI=1S/C45H44N8O7/c1-25(2)53(26(3)4)21-19-44(40(46)57,38-8-6-7-20-47-38)27-9-11-28(12-10-27)48-41-50-42(52-43(51-41)58-5)49-29-13-16-33-32(22-29)39(56)60-45(33)34-17-14-30(54)23-36(34)59-37-24-31(55)15-18-35(37)45/h6-18,20,22-26,54-55H,19,21H2,1-5H3,(H2,46,57)(H2,48,49,50,51,52)
InChIKeyXZNZSJHHWWIHIO-UHFFFAOYSA-N
MW808.90 g/mol
LogP7.02
Rot. Bonds13

About 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide

2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide (PubChem CID 70473009) has the molecular formula C45H44N8O7 and a molecular weight of 808.90 g/mol. Its IUPAC name is 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide
PubChem CID70473009
Molecular FormulaC45H44N8O7
Molecular Weight808.90 g/mol
Exact Mass808.33
IUPAC Name2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide
SMILESCOc1nc(Nc2ccc(C(CCN(C(C)C)C(C)C)(C(N)=O)c3ccccn3)cc2)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1
InChIInChI=1S/C45H44N8O7/c1-25(2)53(26(3)4)21-19-44(40(46)57,38-8-6-7-20-47-38)27-9-11-28(12-10-27)48-41-50-42(52-43(51-41)58-5)49-29-13-16-33-32(22-29)39(56)60-45(33)34-17-14-30(54)23-36(34)59-37-24-31(55)15-18-35(37)45/h6-18,20,22-26,54-55H,19,21H2,1-5H3,(H2,46,57)(H2,48,49,50,51,52)
InChIKeyXZNZSJHHWWIHIO-UHFFFAOYSA-N
XLogP7.02
TPSA207.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.90
LogP ≤ 57.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide?
The IUPAC name of 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide (CID 70473009) is 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide.
What is the SMILES notation for 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide?
The canonical SMILES for 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide is COc1nc(Nc2ccc(C(CCN(C(C)C)C(C)C)(C(N)=O)c3ccccn3)cc2)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1.
What is the InChIKey of 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide?
The InChIKey is XZNZSJHHWWIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N8O7/c1-25(2)53(26(3)4)21-19-44(40(46)57,38-8-6-7-20-47-38)27-9-11-28(12-10-27)48-41-50-42(52-43(51-41)58-5)49-29-13-16-33-32(22-29)39(56)60-45(33)34-17-14-30(54)23-36(34)59-37-24-31(55)15-18-35(37)45/h6-18,20,22-26,54-55H,19,21H2,1-5H3,(H2,46,57)(H2,48,49,50,51,52).
What are the key properties of 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide?
2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide has a molecular weight of 808.90 g/mol, XLogP of 7.02, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide is sourced from PubChem (CID 70473009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).