3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid

C29H33N7O6 — CID 174202940

IUPAC3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid
SMILESCc1cc(C(N)=NO)cc(C)c1CNc1cc(OCc2cn3cc(C4CC4)ccc3n2)nc(CCC(=O)O)n1.O=CO
InChIInChI=1S/C28H31N7O4.CH2O2/c1-16-9-20(28(29)34-38)10-17(2)22(16)12-30-24-11-26(33-23(32-24)6-8-27(36)37)39-15-21-14-35-13-19(18-3-4-18)5-7-25(35)31-21;2-1-3/h5,7,9-11,13-14,18,38H,3-4,6,8,12,15H2,1-2H3,(H2,29,34)(H,36,37)(H,30,32,33);1H,(H,2,3)
InChIKeyLKFBRDUJGSENHH-UHFFFAOYSA-N
MW575.63 g/mol
LogP3.62
Rot. Bonds11

About 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid

3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid (PubChem CID 174202940) has the molecular formula C29H33N7O6 and a molecular weight of 575.63 g/mol. Its IUPAC name is 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid.

Molecular Properties

Compound Name3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid
PubChem CID174202940
Molecular FormulaC29H33N7O6
Molecular Weight575.63 g/mol
Exact Mass575.25
IUPAC Name3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid
SMILESCc1cc(C(N)=NO)cc(C)c1CNc1cc(OCc2cn3cc(C4CC4)ccc3n2)nc(CCC(=O)O)n1.O=CO
InChIInChI=1S/C28H31N7O4.CH2O2/c1-16-9-20(28(29)34-38)10-17(2)22(16)12-30-24-11-26(33-23(32-24)6-8-27(36)37)39-15-21-14-35-13-19(18-3-4-18)5-7-25(35)31-21;2-1-3/h5,7,9-11,13-14,18,38H,3-4,6,8,12,15H2,1-2H3,(H2,29,34)(H,36,37)(H,30,32,33);1H,(H,2,3)
InChIKeyLKFBRDUJGSENHH-UHFFFAOYSA-N
XLogP3.62
TPSA197.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'oxime_1', '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 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid?
The IUPAC name of 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid (CID 174202940) is 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid.
What is the SMILES notation for 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid?
The canonical SMILES for 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid is Cc1cc(C(N)=NO)cc(C)c1CNc1cc(OCc2cn3cc(C4CC4)ccc3n2)nc(CCC(=O)O)n1.O=CO.
What is the InChIKey of 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid?
The InChIKey is LKFBRDUJGSENHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4.CH2O2/c1-16-9-20(28(29)34-38)10-17(2)22(16)12-30-24-11-26(33-23(32-24)6-8-27(36)37)39-15-21-14-35-13-19(18-3-4-18)5-7-25(35)31-21;2-1-3/h5,7,9-11,13-14,18,38H,3-4,6,8,12,15H2,1-2H3,(H2,29,34)(H,36,37)(H,30,32,33);1H,(H,2,3).
What are the key properties of 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid?
3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid has a molecular weight of 575.63 g/mol, XLogP of 3.62, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]-6-[[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenyl]methylamino]pyrimidin-2-yl]propanoic acid;formic acid is sourced from PubChem (CID 174202940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).