[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone

C30H36ClF2N7O — CID 169052231

About [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone

[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 169052231) has the molecular formula C30H36ClF2N7O and a molecular weight of 584.12 g/mol. Its IUPAC name is [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone
• PubChem CID: 169052231
• Molecular Formula: C30H36ClF2N7O
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.26
• IUPAC Name: [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone
• SMILES: CC1CCCCN1C(=O)c1ccc(-c2c(F)cc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(Nc3ncnc(Cl)c3N)c2F)cc1
• InChI: InChI=1S/C30H36ClF2N7O/c1-17-7-5-6-12-40(17)30(41)21-10-8-20(9-11-21)24-22(32)13-23(39-14-18(2)38(4)19(3)15-39)27(25(24)33)37-29-26(34)28(31)35-16-36-29/h8-11,13,16-19H,5-7,12,14-15,34H2,1-4H3,(H,35,36,37)/t17?,18-,19+
• InChIKey: HPQMCHBEZUGARX-YQQQUEKLSA-N
• XLogP: 5.94
• TPSA: 90.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone?

The IUPAC name of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone (CID 169052231) is [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1ccc(-c2c(F)cc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(Nc3ncnc(Cl)c3N)c2F)cc1.

What is the InChIKey of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone?

The InChIKey is HPQMCHBEZUGARX-YQQQUEKLSA-N. The full InChI is InChI=1S/C30H36ClF2N7O/c1-17-7-5-6-12-40(17)30(41)21-10-8-20(9-11-21)24-22(32)13-23(39-14-18(2)38(4)19(3)15-39)27(25(24)33)37-29-26(34)28(31)35-16-36-29/h8-11,13,16-19H,5-7,12,14-15,34H2,1-4H3,(H,35,36,37)/t17?,18-,19+.

What are the key properties of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone?

[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 584.12 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 169052231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).