N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C26H38ClN7O5S — CID 163498764

About N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 163498764) has the molecular formula C26H38ClN7O5S and a molecular weight of 596.15 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 163498764
• Molecular Formula: C26H38ClN7O5S
• Molecular Weight: 596.15 g/mol
• Exact Mass: 595.23
• IUPAC Name: N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(NC2=NC(O[C@@H]3CCN(S(C)(=O)=O)C3)C(Cl)=CN2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C26H38ClN7O5S/c1-6-24(35)29-20-13-21(23(38-4)14-22(20)33-10-7-17(8-11-33)32(2)3)30-26-28-15-19(27)25(31-26)39-18-9-12-34(16-18)40(5,36)37/h6,13-15,17-18,25H,1,7-12,16H2,2-5H3,(H,29,35)(H2,28,30,31)/t18-,25?/m1/s1
• InChIKey: CSXSQIZYDWSYIG-YDONVPIESA-N
• XLogP: 2.18
• TPSA: 127.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.15
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
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-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 163498764) is N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-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-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC2=NC(O[C@@H]3CCN(S(C)(=O)=O)C3)C(Cl)=CN2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is CSXSQIZYDWSYIG-YDONVPIESA-N. The full InChI is InChI=1S/C26H38ClN7O5S/c1-6-24(35)29-20-13-21(23(38-4)14-22(20)33-10-7-17(8-11-33)32(2)3)30-26-28-15-19(27)25(31-26)39-18-9-12-34(16-18)40(5,36)37/h6,13-15,17-18,25H,1,7-12,16H2,2-5H3,(H,29,35)(H2,28,30,31)/t18-,25?/m1/s1.

What are the key properties of N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 596.15 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxy-1,4-dihydropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 163498764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).