(E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid

C25H24N6O5 — CID 10005715

IUPAC(E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C25H24N6O5/c1-35-18-11-17(12-19(13-18)36-2)29-23-21(22(26)34)24-27-9-10-31(24)25(30-23)28-14-16-5-3-15(4-6-16)7-8-20(32)33/h3-13,29H,14H2,1-2H3,(H2,26,34)(H,28,30)(H,32,33)/b8-7+
InChIKeyLPKOEWTZGVUEJF-BQYQJAHWSA-N
MW488.50 g/mol
LogP3.30
Rot. Bonds10

About (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 10005715) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID10005715
Molecular FormulaC25H24N6O5
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name(E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C25H24N6O5/c1-35-18-11-17(12-19(13-18)36-2)29-23-21(22(26)34)24-27-9-10-31(24)25(30-23)28-14-16-5-3-15(4-6-16)7-8-20(32)33/h3-13,29H,14H2,1-2H3,(H2,26,34)(H,28,30)(H,32,33)/b8-7+
InChIKeyLPKOEWTZGVUEJF-BQYQJAHWSA-N
XLogP3.30
TPSA153.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid (CID 10005715) is (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid is COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is LPKOEWTZGVUEJF-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-35-18-11-17(12-19(13-18)36-2)29-23-21(22(26)34)24-27-9-10-31(24)25(30-23)28-14-16-5-3-15(4-6-16)7-8-20(32)33/h3-13,29H,14H2,1-2H3,(H2,26,34)(H,28,30)(H,32,33)/b8-7+.
What are the key properties of (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 488.50 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10005715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).