(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one

C29H33ClN6O4 — CID 15954203

About (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one (PubChem CID 15954203) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one
• PubChem CID: 15954203
• Molecular Formula: C29H33ClN6O4
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.23
• IUPAC Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one
• SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCCCC4C)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
• InChI: InChI=1S/C29H33ClN6O4/c1-17-7-5-6-10-35(17)16-36-22-9-8-20(30)14-21(22)25(28(36)37)33-29-32-15-19(27(31)34-29)11-18-12-23(38-2)26(40-4)24(13-18)39-3/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H2,31,32,34)/b33-25-
• InChIKey: QXCRQBPTPUPMSN-IVQJCJPDSA-N
• XLogP: 4.63
• TPSA: 115.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one?

The IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one (CID 15954203) is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one.

What is the SMILES notation for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one?

The canonical SMILES for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one is COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCCCC4C)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC.

What is the InChIKey of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one?

The InChIKey is QXCRQBPTPUPMSN-IVQJCJPDSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-17-7-5-6-10-35(17)16-36-22-9-8-20(30)14-21(22)25(28(36)37)33-29-32-15-19(27(31)34-29)11-18-12-23(38-2)26(40-4)24(13-18)39-3/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H2,31,32,34)/b33-25-.

What are the key properties of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one?

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one has a molecular weight of 565.07 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 15954203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).