[2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite

C20H24ClFN5O4PS — CID 145226044

About [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite

[2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite (PubChem CID 145226044) has the molecular formula C20H24ClFN5O4PS and a molecular weight of 515.94 g/mol. Its IUPAC name is [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite
• PubChem CID: 145226044
• Molecular Formula: C20H24ClFN5O4PS
• Molecular Weight: 515.94 g/mol
• Exact Mass: 515.10
• IUPAC Name: [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite
• SMILES: Cc1nc(-c2nnc(-c3cc(F)c(OCC(N)COP(O)O)cc3Cl)s2)ccc1NC(C)C
• InChI: InChI=1S/C20H24ClFN5O4PS/c1-10(2)24-16-4-5-17(25-11(16)3)20-27-26-19(33-20)13-6-15(22)18(7-14(13)21)30-8-12(23)9-31-32(28)29/h4-7,10,12,24,28-29H,8-9,23H2,1-3H3
• InChIKey: INGXYFNGCQVIPK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 135.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite?

The IUPAC name of [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite (CID 145226044) is [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite.

What is the SMILES notation for [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite?

The canonical SMILES for [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite is Cc1nc(-c2nnc(-c3cc(F)c(OCC(N)COP(O)O)cc3Cl)s2)ccc1NC(C)C.

What is the InChIKey of [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite?

The InChIKey is INGXYFNGCQVIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN5O4PS/c1-10(2)24-16-4-5-17(25-11(16)3)20-27-26-19(33-20)13-6-15(22)18(7-14(13)21)30-8-12(23)9-31-32(28)29/h4-7,10,12,24,28-29H,8-9,23H2,1-3H3.

What are the key properties of [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite?

[2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite has a molecular weight of 515.94 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[5-chloro-2-fluoro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propyl] dihydrogen phosphite is sourced from PubChem (CID 145226044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).