N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C28H38ClN7O4 — CID 118464472

About N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118464472) has the molecular formula C28H38ClN7O4 and a molecular weight of 572.11 g/mol. Its IUPAC name is N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118464472
• Molecular Formula: C28H38ClN7O4
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.27
• IUPAC Name: N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CCCN(C(C)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H38ClN7O4/c1-6-26(38)31-22-14-23(25(39-5)15-24(22)35-12-9-19(10-13-35)34(3)4)32-28-30-16-21(29)27(33-28)40-20-8-7-11-36(17-20)18(2)37/h6,14-16,19-20H,1,7-13,17H2,2-5H3,(H,31,38)(H,30,32,33)/t20-/m1/s1
• InChIKey: IZXVFMKKMYJEGT-HXUWFJFHSA-N
• XLogP: 3.93
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 118464472) is N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CCCN(C(C)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

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

The InChIKey is IZXVFMKKMYJEGT-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H38ClN7O4/c1-6-26(38)31-22-14-23(25(39-5)15-24(22)35-12-9-19(10-13-35)34(3)4)32-28-30-16-21(29)27(33-28)40-20-8-7-11-36(17-20)18(2)37/h6,14-16,19-20H,1,7-13,17H2,2-5H3,(H,31,38)(H,30,32,33)/t20-/m1/s1.

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

N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 572.11 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118464472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).