6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

C30H30N10O2 — CID 67607764

About 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 67607764) has the molecular formula C30H30N10O2 and a molecular weight of 562.64 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

• Compound Name: 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• PubChem CID: 67607764
• Molecular Formula: C30H30N10O2
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.26
• IUPAC Name: 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• SMILES: COCCN1CCN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3ncccn3)cc2C)CC1
• InChI: InChI=1S/C30H30N10O2/c1-20-18-21(8-9-24(20)38-14-12-37(13-15-38)16-17-42-2)34-29-33-19-23-26(36-29)35-27-22-6-3-4-7-25(22)39(40(27)28(23)41)30-31-10-5-11-32-30/h3-11,18-19H,12-17H2,1-2H3,(H,33,34,36)
• InChIKey: CQZFVBJHCQPOTO-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 118.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The IUPAC name of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 67607764) is 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

What is the SMILES notation for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The canonical SMILES for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is COCCN1CCN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3ncccn3)cc2C)CC1.

What is the InChIKey of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The InChIKey is CQZFVBJHCQPOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10O2/c1-20-18-21(8-9-24(20)38-14-12-37(13-15-38)16-17-42-2)34-29-33-19-23-26(36-29)35-27-22-6-3-4-7-25(22)39(40(27)28(23)41)30-31-10-5-11-32-30/h3-11,18-19H,12-17H2,1-2H3,(H,33,34,36).

What are the key properties of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 562.64 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 67607764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).