6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine

C19H14ClF2N7OS — CID 170575831

About 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine

6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine (PubChem CID 170575831) has the molecular formula C19H14ClF2N7OS and a molecular weight of 461.89 g/mol. Its IUPAC name is 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine
• PubChem CID: 170575831
• Molecular Formula: C19H14ClF2N7OS
• Molecular Weight: 461.89 g/mol
• Exact Mass: 461.06
• IUPAC Name: 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine
• SMILES: CNc1ncc2cc(-c3c(F)cnc(NSc4cc(Cl)cnc4OC)c3F)cnc2n1
• InChI: InChI=1S/C19H14ClF2N7OS/c1-23-19-27-6-10-3-9(5-24-16(10)28-19)14-12(21)8-25-17(15(14)22)29-31-13-4-11(20)7-26-18(13)30-2/h3-8H,1-2H3,(H,25,29)(H,23,24,27,28)
• InChIKey: MGQMZMRWLXQAKM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.89
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine?

The IUPAC name of 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine (CID 170575831) is 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine is CNc1ncc2cc(-c3c(F)cnc(NSc4cc(Cl)cnc4OC)c3F)cnc2n1.

What is the InChIKey of 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine?

The InChIKey is MGQMZMRWLXQAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N7OS/c1-23-19-27-6-10-3-9(5-24-16(10)28-19)14-12(21)8-25-17(15(14)22)29-31-13-4-11(20)7-26-18(13)30-2/h3-8H,1-2H3,(H,25,29)(H,23,24,27,28).

What are the key properties of 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine?

6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 461.89 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-difluoro-4-pyridinyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 170575831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).