2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

C29H36F2N6O2S — CID 130332613

About 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (PubChem CID 130332613) has the molecular formula C29H36F2N6O2S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
• PubChem CID: 130332613
• Molecular Formula: C29H36F2N6O2S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.26
• IUPAC Name: 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
• SMILES: COc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
• InChI: InChI=1S/C29H36F2N6O2S/c1-20(2)36-8-6-35(7-9-36)19-21-14-24(30)28(25(31)15-21)26-16-22(4-5-32-26)34-40-27-17-23(18-33-29(27)38-3)37-10-12-39-13-11-37/h4-5,14-18,20H,6-13,19H2,1-3H3,(H,32,34)
• InChIKey: HEROISIHNYTQPT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
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 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?

The IUPAC name of 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (CID 130332613) is 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.

What is the SMILES notation for 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?

The canonical SMILES for 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is COc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1.

What is the InChIKey of 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?

The InChIKey is HEROISIHNYTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O2S/c1-20(2)36-8-6-35(7-9-36)19-21-14-24(30)28(25(31)15-21)26-16-22(4-5-32-26)34-40-27-17-23(18-33-29(27)38-3)37-10-12-39-13-11-37/h4-5,14-18,20H,6-13,19H2,1-3H3,(H,32,34).

What are the key properties of 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?

2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine has a molecular weight of 570.71 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is sourced from PubChem (CID 130332613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).