[9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C24H30N6O — CID 75615964

IUPAC[9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)CC1NC(C(=O)N2CCN(c3ncccn3)CC2)Cc2c[nH]c3cccc1c23
InChIInChI=1S/C24H30N6O/c1-16(2)13-20-18-5-3-6-19-22(18)17(15-27-19)14-21(28-20)23(31)29-9-11-30(12-10-29)24-25-7-4-8-26-24/h3-8,15-16,20-21,27-28H,9-14H2,1-2H3
InChIKeyZCAUATQZRVYYIM-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.91
Rot. Bonds4

About [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 75615964) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID75615964
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name[9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)CC1NC(C(=O)N2CCN(c3ncccn3)CC2)Cc2c[nH]c3cccc1c23
InChIInChI=1S/C24H30N6O/c1-16(2)13-20-18-5-3-6-19-22(18)17(15-27-19)14-21(28-20)23(31)29-9-11-30(12-10-29)24-25-7-4-8-26-24/h3-8,15-16,20-21,27-28H,9-14H2,1-2H3
InChIKeyZCAUATQZRVYYIM-UHFFFAOYSA-N
XLogP2.91
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-propan-2-ylpyrazolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 52991131
(4S)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 36982278
[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
CID 75616136
(6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131926424
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 35807048
(7R)-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,3-diazepane-2,4-dione
CID 99934357
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034354
(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203593
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)morpholin-3-one
CID 110696756
(4-butan-2-ylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761276

Frequently Asked Questions

What is the IUPAC name of [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 75615964) is [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)CC1NC(C(=O)N2CCN(c3ncccn3)CC2)Cc2c[nH]c3cccc1c23.
What is the InChIKey of [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZCAUATQZRVYYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-16(2)13-20-18-5-3-6-19-22(18)17(15-27-19)14-21(28-20)23(31)29-9-11-30(12-10-29)24-25-7-4-8-26-24/h3-8,15-16,20-21,27-28H,9-14H2,1-2H3.
What are the key properties of [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 418.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 75615964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).