4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine

C23H24F2N6OS — CID 170742598

About 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine

4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 170742598) has the molecular formula C23H24F2N6OS and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
• PubChem CID: 170742598
• Molecular Formula: C23H24F2N6OS
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.17
• IUPAC Name: 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
• SMILES: CCC(C)c1nc(NSc2c[nH]c3c(-c4cnccn4)cccc23)nc(OC)c1CC(F)F
• InChI: InChI=1S/C23H24F2N6OS/c1-4-13(2)20-16(10-19(24)25)22(32-3)30-23(29-20)31-33-18-12-28-21-14(6-5-7-15(18)21)17-11-26-8-9-27-17/h5-9,11-13,19,28H,4,10H2,1-3H3,(H,29,30,31)
• InChIKey: UGYIQFYRHMDAIE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?

The IUPAC name of 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine (CID 170742598) is 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine.

What is the SMILES notation for 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?

The canonical SMILES for 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine is CCC(C)c1nc(NSc2c[nH]c3c(-c4cnccn4)cccc23)nc(OC)c1CC(F)F.

What is the InChIKey of 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?

The InChIKey is UGYIQFYRHMDAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6OS/c1-4-13(2)20-16(10-19(24)25)22(32-3)30-23(29-20)31-33-18-12-28-21-14(6-5-7-15(18)21)17-11-26-8-9-27-17/h5-9,11-13,19,28H,4,10H2,1-3H3,(H,29,30,31).

What are the key properties of 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?

4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 470.55 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 170742598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).