N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C27H38ClN7O5S — CID 118464534

About N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118464534) has the molecular formula C27H38ClN7O5S and a molecular weight of 608.17 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118464534
• Molecular Formula: C27H38ClN7O5S
• Molecular Weight: 608.17 g/mol
• Exact Mass: 607.23
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CCN(S(C)(=O)=O)CC3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C27H38ClN7O5S/c1-6-25(36)30-21-15-22(24(39-4)16-23(21)34-11-7-18(8-12-34)33(2)3)31-27-29-17-20(28)26(32-27)40-19-9-13-35(14-10-19)41(5,37)38/h6,15-19H,1,7-14H2,2-5H3,(H,30,36)(H,29,31,32)
• InChIKey: UNDLZXSSINBVLD-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.17
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 118464534) is N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CCN(S(C)(=O)=O)CC3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is UNDLZXSSINBVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN7O5S/c1-6-25(36)30-21-15-22(24(39-4)16-23(21)34-11-7-18(8-12-34)33(2)3)31-27-29-17-20(28)26(32-27)40-19-9-13-35(14-10-19)41(5,37)38/h6,15-19H,1,7-14H2,2-5H3,(H,30,36)(H,29,31,32).

What are the key properties of N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 608.17 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118464534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).