(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one

C35H39N7O5 — CID 11820726

About (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one (PubChem CID 11820726) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one
• PubChem CID: 11820726
• Molecular Formula: C35H39N7O5
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.30
• IUPAC Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one
• SMILES: COc1cccc(N2CCN(CN3C(=O)/C(=N\c4ncc(Cc5cc(OC)c(OC)c(OC)c5)c(N)n4)c4cc(C)ccc43)CC2)c1
• InChI: InChI=1S/C35H39N7O5/c1-22-9-10-28-27(15-22)31(34(43)42(28)21-40-11-13-41(14-12-40)25-7-6-8-26(19-25)44-2)38-35-37-20-24(33(36)39-35)16-23-17-29(45-3)32(47-5)30(18-23)46-4/h6-10,15,17-20H,11-14,16,21H2,1-5H3,(H2,36,37,39)/b38-31-
• InChIKey: OTKOPLNZOZLDRS-NXKIGICWSA-N
• XLogP: 4.24
• TPSA: 127.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one?

The IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one (CID 11820726) is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one.

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

The canonical SMILES for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one is COc1cccc(N2CCN(CN3C(=O)/C(=N\c4ncc(Cc5cc(OC)c(OC)c(OC)c5)c(N)n4)c4cc(C)ccc43)CC2)c1.

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

The InChIKey is OTKOPLNZOZLDRS-NXKIGICWSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-22-9-10-28-27(15-22)31(34(43)42(28)21-40-11-13-41(14-12-40)25-7-6-8-26(19-25)44-2)38-35-37-20-24(33(36)39-35)16-23-17-29(45-3)32(47-5)30(18-23)46-4/h6-10,15,17-20H,11-14,16,21H2,1-5H3,(H2,36,37,39)/b38-31-.

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

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one has a molecular weight of 637.74 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one is sourced from PubChem (CID 11820726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).