N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid

C32H32N6O5S — CID 71458666

IUPACN'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2)o1.CS(=O)(=O)O
InChIInChI=1S/C31H28N6O2.CH4O3S/c1-20(2)38-29-19-23(37-31(33)26-8-4-6-18-35-26)13-14-24(29)28-16-15-27(39-28)21-9-11-22(12-10-21)36-30(32)25-7-3-5-17-34-25;1-5(2,3)4/h3-20H,1-2H3,(H2,32,36)(H2,33,37);1H3,(H,2,3,4)
InChIKeyCGQPFBCPUXVWPK-UHFFFAOYSA-N
MW612.71 g/mol
LogP5.77
Rot. Bonds8

About N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid

N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid (PubChem CID 71458666) has the molecular formula C32H32N6O5S and a molecular weight of 612.71 g/mol. Its IUPAC name is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid.

Molecular Properties

Compound NameN'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid
PubChem CID71458666
Molecular FormulaC32H32N6O5S
Molecular Weight612.71 g/mol
Exact Mass612.22
IUPAC NameN'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2)o1.CS(=O)(=O)O
InChIInChI=1S/C31H28N6O2.CH4O3S/c1-20(2)38-29-19-23(37-31(33)26-8-4-6-18-35-26)13-14-24(29)28-16-15-27(39-28)21-9-11-22(12-10-21)36-30(32)25-7-3-5-17-34-25;1-5(2,3)4/h3-20H,1-2H3,(H2,32,36)(H2,33,37);1H3,(H,2,3,4)
InChIKeyCGQPFBCPUXVWPK-UHFFFAOYSA-N
XLogP5.77
TPSA179.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
The IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid (CID 71458666) is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid.
What is the SMILES notation for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
The canonical SMILES for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid is CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2)o1.CS(=O)(=O)O.
What is the InChIKey of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
The InChIKey is CGQPFBCPUXVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2.CH4O3S/c1-20(2)38-29-19-23(37-31(33)26-8-4-6-18-35-26)13-14-24(29)28-16-15-27(39-28)21-9-11-22(12-10-21)36-30(32)25-7-3-5-17-34-25;1-5(2,3)4/h3-20H,1-2H3,(H2,32,36)(H2,33,37);1H3,(H,2,3,4).
What are the key properties of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid?
N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid has a molecular weight of 612.71 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide;methanesulfonic acid is sourced from PubChem (CID 71458666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).