2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C54H54ClFN12O4 — CID 163392562

About 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 163392562) has the molecular formula C54H54ClFN12O4 and a molecular weight of 989.56 g/mol. Its IUPAC name is 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
• PubChem CID: 163392562
• Molecular Formula: C54H54ClFN12O4
• Molecular Weight: 989.56 g/mol
• Exact Mass: 988.41
• IUPAC Name: 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
• SMILES: CN1CCN(c2ccc(Nc3cc(-c4cc(-c5cc(Cl)cc(NCC(=O)NC6CCCN(c7ncnc8[nH]ccc78)C6)c5)cc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C54H54ClFN12O4/c1-64-14-16-66(17-15-64)41-7-8-48(59-26-41)63-46-23-37(28-65(2)53(46)71)43-21-36(24-47(44(43)30-69)68-13-10-33-18-34(32-5-6-32)22-45(56)50(33)54(68)72)35-19-38(55)25-40(20-35)58-27-49(70)62-39-4-3-12-67(29-39)52-42-9-11-57-51(42)60-31-61-52/h7-11,13,18-26,28,31-32,39,58,69H,3-6,12,14-17,27,29-30H2,1-2H3,(H,59,63)(H,62,70)(H,57,60,61)
• InChIKey: NWEISBHWMDINMV-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 181.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.56
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?

The IUPAC name of 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 163392562) is 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

What is the SMILES notation for 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?

The canonical SMILES for 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is CN1CCN(c2ccc(Nc3cc(-c4cc(-c5cc(Cl)cc(NCC(=O)NC6CCCN(c7ncnc8[nH]ccc78)C6)c5)cc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?

The InChIKey is NWEISBHWMDINMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54ClFN12O4/c1-64-14-16-66(17-15-64)41-7-8-48(59-26-41)63-46-23-37(28-65(2)53(46)71)43-21-36(24-47(44(43)30-69)68-13-10-33-18-34(32-5-6-32)22-45(56)50(33)54(68)72)35-19-38(55)25-40(20-35)58-27-49(70)62-39-4-3-12-67(29-39)52-42-9-11-57-51(42)60-31-61-52/h7-11,13,18-26,28,31-32,39,58,69H,3-6,12,14-17,27,29-30H2,1-2H3,(H,59,63)(H,62,70)(H,57,60,61).

What are the key properties of 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?

2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 989.56 g/mol, XLogP of 7.54, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 163392562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).