4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C26H22BrN5O2 — CID 59767087

IUPAC4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(-c4cncnc4)cc3)N2C1=O
InChIInChI=1S/C26H22BrN5O2/c1-14(2)31-25(33)22-10-20-19-9-18(27)7-8-21(19)30-23(20)24(32(22)26(31)34)16-5-3-15(4-6-16)17-11-28-13-29-12-17/h3-9,11-14,22,24,30H,10H2,1-2H3
InChIKeyPINUPACFMRQTJW-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.07
Rot. Bonds3

About 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 59767087) has the molecular formula C26H22BrN5O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID59767087
Molecular FormulaC26H22BrN5O2
Molecular Weight516.40 g/mol
Exact Mass515.10
IUPAC Name4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(-c4cncnc4)cc3)N2C1=O
InChIInChI=1S/C26H22BrN5O2/c1-14(2)31-25(33)22-10-20-19-9-18(27)7-8-21(19)30-23(20)24(32(22)26(31)34)16-5-3-15(4-6-16)17-11-28-13-29-12-17/h3-9,11-14,22,24,30H,10H2,1-2H3
InChIKeyPINUPACFMRQTJW-UHFFFAOYSA-N
XLogP5.07
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 59767087) is 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(-c4cncnc4)cc3)N2C1=O.
What is the InChIKey of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is PINUPACFMRQTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O2/c1-14(2)31-25(33)22-10-20-19-9-18(27)7-8-21(19)30-23(20)24(32(22)26(31)34)16-5-3-15(4-6-16)17-11-28-13-29-12-17/h3-9,11-14,22,24,30H,10H2,1-2H3.
What are the key properties of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 516.40 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 59767087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).