6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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

C30H30N10O — CID 67608102

About 6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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 67608102) has the molecular formula C30H30N10O and a molecular weight of 546.64 g/mol. Its IUPAC name is 6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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: 67608102
• Molecular Formula: C30H30N10O
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.26
• IUPAC Name: 6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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: CC(C)[C@@H]1CN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3ncccn3)cc2)CCN1C
• InChI: InChI=1S/C30H30N10O/c1-19(2)25-18-38(16-15-37(25)3)21-11-9-20(10-12-21)34-29-33-17-23-26(36-29)35-27-22-7-4-5-8-24(22)39(40(27)28(23)41)30-31-13-6-14-32-30/h4-14,17,19,25H,15-16,18H2,1-3H3,(H,33,34,36)/t25-/m0/s1
• InChIKey: LRERKEWGHUCCTD-VWLOTQADSA-N
• XLogP: 3.89
• TPSA: 109.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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 67608102) is 6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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 CC(C)[C@@H]1CN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3ncccn3)cc2)CCN1C.

What is the InChIKey of 6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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 LRERKEWGHUCCTD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30N10O/c1-19(2)25-18-38(16-15-37(25)3)21-11-9-20(10-12-21)34-29-33-17-23-26(36-29)35-27-22-7-4-5-8-24(22)39(40(27)28(23)41)30-31-13-6-14-32-30/h4-14,17,19,25H,15-16,18H2,1-3H3,(H,33,34,36)/t25-/m0/s1.

What are the key properties of 6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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 546.64 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3R)-4-methyl-3-propan-2-ylpiperazin-1-yl]anilino]-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 67608102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).