5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide

C23H22N6O10S — CID 91406255

About 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide

5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide (PubChem CID 91406255) has the molecular formula C23H22N6O10S and a molecular weight of 574.53 g/mol. Its IUPAC name is 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide
• PubChem CID: 91406255
• Molecular Formula: C23H22N6O10S
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.11
• IUPAC Name: 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(N)(O)O)cn2)nc(-c2ccncc2)nc1OC(O)(O)O
• InChI: InChI=1S/C23H22N6O10S/c1-37-15-4-2-3-5-16(15)38-18-20(29-40(35,36)17-7-6-14(12-26-17)22(24,30)31)27-19(13-8-10-25-11-9-13)28-21(18)39-23(32,33)34/h2-12,30-34H,24H2,1H3,(H,27,28,29)
• InChIKey: BPPXQVBAOCEBLQ-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 252.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide?

The IUPAC name of 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide (CID 91406255) is 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide.

What is the SMILES notation for 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide?

The canonical SMILES for 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(N)(O)O)cn2)nc(-c2ccncc2)nc1OC(O)(O)O.

What is the InChIKey of 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide?

The InChIKey is BPPXQVBAOCEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O10S/c1-37-15-4-2-3-5-16(15)38-18-20(29-40(35,36)17-7-6-14(12-26-17)22(24,30)31)27-19(13-8-10-25-11-9-13)28-21(18)39-23(32,33)34/h2-12,30-34H,24H2,1H3,(H,27,28,29).

What are the key properties of 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide?

5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide has a molecular weight of 574.53 g/mol, XLogP of -0.44, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 91406255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).