(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C26H31N7O2 — CID 10390113

IUPAC(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESC[C@H]1c2[nH]c3ccccc3c2CC2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)N21
InChIInChI=1S/C26H31N7O2/c1-18-23-20(19-7-2-3-8-21(19)29-23)17-22-24(34)32(26(35)33(18)22)12-5-4-11-30-13-15-31(16-14-30)25-27-9-6-10-28-25/h2-3,6-10,18,22,29H,4-5,11-17H2,1H3/t18-,22?/m0/s1
InChIKeyWCKKKEJKJMBBGH-HXBUSHRASA-N
MW473.58 g/mol
LogP2.81
Rot. Bonds6

About (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 10390113) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID10390113
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESC[C@H]1c2[nH]c3ccccc3c2CC2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)N21
InChIInChI=1S/C26H31N7O2/c1-18-23-20(19-7-2-3-8-21(19)29-23)17-22-24(34)32(26(35)33(18)22)12-5-4-11-30-13-15-31(16-14-30)25-27-9-6-10-28-25/h2-3,6-10,18,22,29H,4-5,11-17H2,1H3/t18-,22?/m0/s1
InChIKeyWCKKKEJKJMBBGH-HXBUSHRASA-N
XLogP2.81
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(10R,15R)-13-butyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10915714
(10S,15R)-13-(2-morpholin-4-ylethyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70195247
13-butyl-10-pyridin-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500614
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 158954132
10-methyl-13-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 25062602
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde
CID 162651023
(2R,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354

Frequently Asked Questions

What is the IUPAC name of (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 10390113) is (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is C[C@H]1c2[nH]c3ccccc3c2CC2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)N21.
What is the InChIKey of (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is WCKKKEJKJMBBGH-HXBUSHRASA-N. The full InChI is InChI=1S/C26H31N7O2/c1-18-23-20(19-7-2-3-8-21(19)29-23)17-22-24(34)32(26(35)33(18)22)12-5-4-11-30-13-15-31(16-14-30)25-27-9-6-10-28-25/h2-3,6-10,18,22,29H,4-5,11-17H2,1H3/t18-,22?/m0/s1.
What are the key properties of (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 473.58 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 10390113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).