4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide

C26H26ClN7O — CID 25264976

About 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide (PubChem CID 25264976) has the molecular formula C26H26ClN7O and a molecular weight of 488.00 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide
• PubChem CID: 25264976
• Molecular Formula: C26H26ClN7O
• Molecular Weight: 488.00 g/mol
• Exact Mass: 487.19
• IUPAC Name: 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)c3c2CCCC3)cc1
• InChI: InChI=1S/C26H26ClN7O/c1-15-13-23(34-33-15)31-24-21(27)14-29-26(32-24)30-22-12-11-18(19-5-3-4-6-20(19)22)16-7-9-17(10-8-16)25(35)28-2/h7-14H,3-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34)
• InChIKey: IYWOMMDEXBAIAO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.00
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide?

The IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide (CID 25264976) is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide?

The canonical SMILES for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)c3c2CCCC3)cc1.

What is the InChIKey of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide?

The InChIKey is IYWOMMDEXBAIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O/c1-15-13-23(34-33-15)31-24-21(27)14-29-26(32-24)30-22-12-11-18(19-5-3-4-6-20(19)22)16-7-9-17(10-8-16)25(35)28-2/h7-14H,3-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34).

What are the key properties of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide?

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide has a molecular weight of 488.00 g/mol, XLogP of 5.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide is sourced from PubChem (CID 25264976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).