4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile

C29H26FN7O5 — CID 59704995

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2Nc2ncc([N+](=O)[O-])c(N[C@@H]3CCOc4c(F)cccc43)n2)c(OC)c1
InChIInChI=1S/C29H26FN7O5/c1-40-19-8-7-18(26(13-19)41-2)15-32-23-9-6-17(14-31)12-24(23)35-29-33-16-25(37(38)39)28(36-29)34-22-10-11-42-27-20(22)4-3-5-21(27)30/h3-9,12-13,16,22,32H,10-11,15H2,1-2H3,(H2,33,34,35,36)/t22-/m1/s1
InChIKeyBXLLEXTXLJYLBY-JOCHJYFZSA-N
MW571.57 g/mol
LogP5.70
Rot. Bonds10

About 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile

4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile (PubChem CID 59704995) has the molecular formula C29H26FN7O5 and a molecular weight of 571.57 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile
PubChem CID59704995
Molecular FormulaC29H26FN7O5
Molecular Weight571.57 g/mol
Exact Mass571.20
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2Nc2ncc([N+](=O)[O-])c(N[C@@H]3CCOc4c(F)cccc43)n2)c(OC)c1
InChIInChI=1S/C29H26FN7O5/c1-40-19-8-7-18(26(13-19)41-2)15-32-23-9-6-17(14-31)12-24(23)35-29-33-16-25(37(38)39)28(36-29)34-22-10-11-42-27-20(22)4-3-5-21(27)30/h3-9,12-13,16,22,32H,10-11,15H2,1-2H3,(H2,33,34,35,36)/t22-/m1/s1
InChIKeyBXLLEXTXLJYLBY-JOCHJYFZSA-N
XLogP5.70
TPSA156.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile (CID 59704995) is 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile is COc1ccc(CNc2ccc(C#N)cc2Nc2ncc([N+](=O)[O-])c(N[C@@H]3CCOc4c(F)cccc43)n2)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BXLLEXTXLJYLBY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H26FN7O5/c1-40-19-8-7-18(26(13-19)41-2)15-32-23-9-6-17(14-31)12-24(23)35-29-33-16-25(37(38)39)28(36-29)34-22-10-11-42-27-20(22)4-3-5-21(27)30/h3-9,12-13,16,22,32H,10-11,15H2,1-2H3,(H2,33,34,35,36)/t22-/m1/s1.
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile?
4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile has a molecular weight of 571.57 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 59704995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).