[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione

C23H28ClN7OS — CID 168838686

About [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione

[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione (PubChem CID 168838686) has the molecular formula C23H28ClN7OS and a molecular weight of 486.05 g/mol. Its IUPAC name is [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

• Compound Name: [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
• PubChem CID: 168838686
• Molecular Formula: C23H28ClN7OS
• Molecular Weight: 486.05 g/mol
• Exact Mass: 485.18
• IUPAC Name: [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
• SMILES: COc1cc(C(=S)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
• InChI: InChI=1S/C23H28ClN7OS/c1-15(2)31-14-17(12-26-31)21-18(24)13-25-23(28-21)27-19-6-5-16(11-20(19)32-4)22(33)30-9-7-29(3)8-10-30/h5-6,11-15H,7-10H2,1-4H3,(H,25,27,28)
• InChIKey: HCEAHXBTVZTEDA-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.05
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione?

The IUPAC name of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione (CID 168838686) is [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione.

What is the SMILES notation for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione?

The canonical SMILES for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione is COc1cc(C(=S)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1.

What is the InChIKey of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione?

The InChIKey is HCEAHXBTVZTEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7OS/c1-15(2)31-14-17(12-26-31)21-18(24)13-25-23(28-21)27-19-6-5-16(11-20(19)32-4)22(33)30-9-7-29(3)8-10-30/h5-6,11-15H,7-10H2,1-4H3,(H,25,27,28).

What are the key properties of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione?

[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 486.05 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 168838686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).