7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

C63H69N13O9S2 — CID 160742014

About 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 160742014) has the molecular formula C63H69N13O9S2 and a molecular weight of 1216.46 g/mol. Its IUPAC name is 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

• Compound Name: 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
• PubChem CID: 160742014
• Molecular Formula: C63H69N13O9S2
• Molecular Weight: 1216.46 g/mol
• Exact Mass: 1215.48
• IUPAC Name: 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
• SMILES: CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nc21.O=S(=O)(N[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCN(c2ccccc2)CC1)c1cccc2cnccc12
• InChI: InChI=1S/C37H35N5O5S2.C26H34N8O4/c43-48(44,36-10-4-6-29-25-38-18-16-34(29)36)40-31(27-41-20-22-42(23-21-41)32-8-2-1-3-9-32)24-28-12-14-33(15-13-28)47-49(45,46)37-11-5-7-30-26-39-19-17-35(30)37;1-3-34-23(27)21(24(28)36)22(35)18-15-29-26(31-25(18)34)30-19-5-4-17(14-20(19)37-2)32-8-6-16(7-9-32)33-10-12-38-13-11-33/h1-19,25-26,31,40H,20-24,27H2;4-5,14-16H,3,6-13,27H2,1-2H3,(H2,28,36)(H,29,30,31)/t31-;/m1./s1
• InChIKey: RVSAMOIKLKAUDR-JSSVAETHSA-N
• XLogP: 6.81
• TPSA: 275.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.46
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?

The IUPAC name of 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate (CID 160742014) is 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate.

What is the SMILES notation for 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?

The canonical SMILES for 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate is CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nc21.O=S(=O)(N[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCN(c2ccccc2)CC1)c1cccc2cnccc12.

What is the InChIKey of 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?

The InChIKey is RVSAMOIKLKAUDR-JSSVAETHSA-N. The full InChI is InChI=1S/C37H35N5O5S2.C26H34N8O4/c43-48(44,36-10-4-6-29-25-38-18-16-34(29)36)40-31(27-41-20-22-42(23-21-41)32-8-2-1-3-9-32)24-28-12-14-33(15-13-28)47-49(45,46)37-11-5-7-30-26-39-19-17-35(30)37;1-3-34-23(27)21(24(28)36)22(35)18-15-29-26(31-25(18)34)30-19-5-4-17(14-20(19)37-2)32-8-6-16(7-9-32)33-10-12-38-13-11-33/h1-19,25-26,31,40H,20-24,27H2;4-5,14-16H,3,6-13,27H2,1-2H3,(H2,28,36)(H,29,30,31)/t31-;/m1./s1.

What are the key properties of 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?

7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 1216.46 g/mol, XLogP of 6.81, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 160742014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).