4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid

C27H29N7O5 — CID 174173365

IUPAC4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid
SMILESO=CO.[H]/N=C(\N)c1cc(C)c(CNc2cc(OCc3cn4cc(C5CC5)ccc4n3)nc(C(=O)O)n2)c(C)c1
InChIInChI=1S/C26H27N7O3.CH2O2/c1-14-7-18(24(27)28)8-15(2)20(14)10-29-21-9-23(32-25(31-21)26(34)35)36-13-19-12-33-11-17(16-3-4-16)5-6-22(33)30-19;2-1-3/h5-9,11-12,16H,3-4,10,13H2,1-2H3,(H3,27,28)(H,34,35)(H,29,31,32);1H,(H,2,3)
InChIKeySFWZNBBFLOPIJX-UHFFFAOYSA-N
MW531.57 g/mol
LogP3.49
Rot. Bonds9

About 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid

4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid (PubChem CID 174173365) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid.

Molecular Properties

Compound Name4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid
PubChem CID174173365
Molecular FormulaC27H29N7O5
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid
SMILESO=CO.[H]/N=C(\N)c1cc(C)c(CNc2cc(OCc3cn4cc(C5CC5)ccc4n3)nc(C(=O)O)n2)c(C)c1
InChIInChI=1S/C26H27N7O3.CH2O2/c1-14-7-18(24(27)28)8-15(2)20(14)10-29-21-9-23(32-25(31-21)26(34)35)36-13-19-12-33-11-17(16-3-4-16)5-6-22(33)30-19;2-1-3/h5-9,11-12,16H,3-4,10,13H2,1-2H3,(H3,27,28)(H,34,35)(H,29,31,32);1H,(H,2,3)
InChIKeySFWZNBBFLOPIJX-UHFFFAOYSA-N
XLogP3.49
TPSA188.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid?
The IUPAC name of 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid (CID 174173365) is 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid.
What is the SMILES notation for 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid?
The canonical SMILES for 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid is O=CO.[H]/N=C(\N)c1cc(C)c(CNc2cc(OCc3cn4cc(C5CC5)ccc4n3)nc(C(=O)O)n2)c(C)c1.
What is the InChIKey of 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid?
The InChIKey is SFWZNBBFLOPIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3.CH2O2/c1-14-7-18(24(27)28)8-15(2)20(14)10-29-21-9-23(32-25(31-21)26(34)35)36-13-19-12-33-11-17(16-3-4-16)5-6-22(33)30-19;2-1-3/h5-9,11-12,16H,3-4,10,13H2,1-2H3,(H3,27,28)(H,34,35)(H,29,31,32);1H,(H,2,3).
What are the key properties of 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid?
4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid has a molecular weight of 531.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamimidoyl-2,6-dimethylphenyl)methylamino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;formic acid is sourced from PubChem (CID 174173365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).